1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C30H38ClN5O2 — CID 167037161

IUPAC1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5Cl)c3C)CCN(C3CCCN(C)C3)C4)C2)C1
InChIInChI=1S/C30H38ClN5O2/c1-4-27(38)36-18-30(19-36)10-13-35(17-30)29-20(2)28(24-14-22(37)7-8-25(24)31)23-9-12-34(16-26(23)32-29)21-6-5-11-33(3)15-21/h4,7-8,14,21,37H,1,5-6,9-13,15-19H2,2-3H3
InChIKeyBUKVAHXIYIAMDB-UHFFFAOYSA-N
MW536.12 g/mol
LogP4.09
Rot. Bonds4

About 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037161) has the molecular formula C30H38ClN5O2 and a molecular weight of 536.12 g/mol. Its IUPAC name is 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037161
Molecular FormulaC30H38ClN5O2
Molecular Weight536.12 g/mol
Exact Mass535.27
IUPAC Name1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5Cl)c3C)CCN(C3CCCN(C)C3)C4)C2)C1
InChIInChI=1S/C30H38ClN5O2/c1-4-27(38)36-18-30(19-36)10-13-35(17-30)29-20(2)28(24-14-22(37)7-8-25(24)31)23-9-12-34(16-26(23)32-29)21-6-5-11-33(3)15-21/h4,7-8,14,21,37H,1,5-6,9-13,15-19H2,2-3H3
InChIKeyBUKVAHXIYIAMDB-UHFFFAOYSA-N
XLogP4.09
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.12
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037161) is 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5Cl)c3C)CCN(C3CCCN(C)C3)C4)C2)C1.
What is the InChIKey of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is BUKVAHXIYIAMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O2/c1-4-27(38)36-18-30(19-36)10-13-35(17-30)29-20(2)28(24-14-22(37)7-8-25(24)31)23-9-12-34(16-26(23)32-29)21-6-5-11-33(3)15-21/h4,7-8,14,21,37H,1,5-6,9-13,15-19H2,2-3H3.
What are the key properties of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 536.12 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).