azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride

C84H89Cl5N20O14 — CID 158356039

IUPACazetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride
SMILESCC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CC(O)C4)c(-c4cnn(C)c4)cnc32)C1.CC1CNC1.COC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(Cl)c(-c3cnn(C)c3)cnc21.Cl.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)O)c2N2CC(O)C2)cn1.OC1CNC1
InChIInChI=1S/C29H30ClN7O4.C25H23ClN6O5.C23H19Cl2N5O4.C4H9N.C3H7NO.ClH/c1-17-11-35(12-17)25(39)16-37-27-22(7-23(29(37)41)28(40)32-8-18-3-5-20(30)6-4-18)26(36-14-21(38)15-36)24(10-31-27)19-9-33-34(2)13-19;1-30-10-15(8-29-30)20-9-27-23-18(22(20)31-11-17(33)12-31)6-19(25(37)32(23)13-21(34)35)24(36)28-7-14-2-4-16(26)5-3-14;1-29-11-14(9-28-29)18-10-26-21-16(20(18)25)7-17(23(33)30(21)12-19(31)34-2)22(32)27-8-13-3-5-15(24)6-4-13;1-4-2-5-3-4;5-3-1-4-2-3;/h3-7,9-10,13,17,21,38H,8,11-12,14-16H2,1-2H3,(H,32,40);2-6,8-10,17,33H,7,11-13H2,1H3,(H,28,36)(H,34,35);3-7,9-11H,8,12H2,1-2H3,(H,27,32);4-5H,2-3H2,1H3;3-5H,1-2H2;1H
InChIKeyABHFWTSVVFCNQF-UHFFFAOYSA-N
MW1780.03 g/mol
LogP6.49
Rot. Bonds20

About azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride

azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride (PubChem CID 158356039) has the molecular formula C84H89Cl5N20O14 and a molecular weight of 1780.03 g/mol. Its IUPAC name is azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameazetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride
PubChem CID158356039
Molecular FormulaC84H89Cl5N20O14
Molecular Weight1780.03 g/mol
Exact Mass1776.53
IUPAC Nameazetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride
SMILESCC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CC(O)C4)c(-c4cnn(C)c4)cnc32)C1.CC1CNC1.COC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(Cl)c(-c3cnn(C)c3)cnc21.Cl.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)O)c2N2CC(O)C2)cn1.OC1CNC1
InChIInChI=1S/C29H30ClN7O4.C25H23ClN6O5.C23H19Cl2N5O4.C4H9N.C3H7NO.ClH/c1-17-11-35(12-17)25(39)16-37-27-22(7-23(29(37)41)28(40)32-8-18-3-5-20(30)6-4-18)26(36-14-21(38)15-36)24(10-31-27)19-9-33-34(2)13-19;1-30-10-15(8-29-30)20-9-27-23-18(22(20)31-11-17(33)12-31)6-19(25(37)32(23)13-21(34)35)24(36)28-7-14-2-4-16(26)5-3-14;1-29-11-14(9-28-29)18-10-26-21-16(20(18)25)7-17(23(33)30(21)12-19(31)34-2)22(32)27-8-13-3-5-15(24)6-4-13;1-4-2-5-3-4;5-3-1-4-2-3;/h3-7,9-10,13,17,21,38H,8,11-12,14-16H2,1-2H3,(H,32,40);2-6,8-10,17,33H,7,11-13H2,1H3,(H,28,36)(H,34,35);3-7,9-11H,8,12H2,1-2H3,(H,27,32);4-5H,2-3H2,1H3;3-5H,1-2H2;1H
InChIKeyABHFWTSVVFCNQF-UHFFFAOYSA-N
XLogP6.49
TPSA420.57 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.03
LogP ≤ 56.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Analyze azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride?
The IUPAC name of azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride (CID 158356039) is azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride.
What is the SMILES notation for azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride?
The canonical SMILES for azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride is CC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CC(O)C4)c(-c4cnn(C)c4)cnc32)C1.CC1CNC1.COC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(Cl)c(-c3cnn(C)c3)cnc21.Cl.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)O)c2N2CC(O)C2)cn1.OC1CNC1.
What is the InChIKey of azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride?
The InChIKey is ABHFWTSVVFCNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O4.C25H23ClN6O5.C23H19Cl2N5O4.C4H9N.C3H7NO.ClH/c1-17-11-35(12-17)25(39)16-37-27-22(7-23(29(37)41)28(40)32-8-18-3-5-20(30)6-4-18)26(36-14-21(38)15-36)24(10-31-27)19-9-33-34(2)13-19;1-30-10-15(8-29-30)20-9-27-23-18(22(20)31-11-17(33)12-31)6-19(25(37)32(23)13-21(34)35)24(36)28-7-14-2-4-16(26)5-3-14;1-29-11-14(9-28-29)18-10-26-21-16(20(18)25)7-17(23(33)30(21)12-19(31)34-2)22(32)27-8-13-3-5-15(24)6-4-13;1-4-2-5-3-4;5-3-1-4-2-3;/h3-7,9-10,13,17,21,38H,8,11-12,14-16H2,1-2H3,(H,32,40);2-6,8-10,17,33H,7,11-13H2,1H3,(H,28,36)(H,34,35);3-7,9-11H,8,12H2,1-2H3,(H,27,32);4-5H,2-3H2,1H3;3-5H,1-2H2;1H.
What are the key properties of azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride?
azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride has a molecular weight of 1780.03 g/mol, XLogP of 6.49, 20 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ol;2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidine;methyl 2-[5-chloro-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;hydrochloride is sourced from PubChem (CID 158356039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).