(1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C36H41N5O7 — CID 59312853

IUPAC(1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCOc1ccc(CN2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc(OC)n4)CN3C2=O)cc1
InChIInChI=1S/C36H41N5O7/c1-46-27-16-14-24(15-17-27)22-40-18-10-5-3-4-9-13-26-21-36(26,33(43)44)39-32(42)30-19-28(23-41(30)35(40)45)48-31-20-29(37-34(38-31)47-2)25-11-7-6-8-12-25/h6-9,11-17,20,26,28,30H,3-5,10,18-19,21-23H2,1-2H3,(H,39,42)(H,43,44)/b13-9-/t26-,28+,30-,36+/m0/s1
InChIKeyOFVVTVIOTXUGFH-VFHFHGRZSA-N
MW655.75 g/mol
LogP4.69
Rot. Bonds8

About (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 59312853) has the molecular formula C36H41N5O7 and a molecular weight of 655.75 g/mol. Its IUPAC name is (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID59312853
Molecular FormulaC36H41N5O7
Molecular Weight655.75 g/mol
Exact Mass655.30
IUPAC Name(1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCOc1ccc(CN2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc(OC)n4)CN3C2=O)cc1
InChIInChI=1S/C36H41N5O7/c1-46-27-16-14-24(15-17-27)22-40-18-10-5-3-4-9-13-26-21-36(26,33(43)44)39-32(42)30-19-28(23-41(30)35(40)45)48-31-20-29(37-34(38-31)47-2)25-11-7-6-8-12-25/h6-9,11-17,20,26,28,30H,3-5,10,18-19,21-23H2,1-2H3,(H,39,42)(H,43,44)/b13-9-/t26-,28+,30-,36+/m0/s1
InChIKeyOFVVTVIOTXUGFH-VFHFHGRZSA-N
XLogP4.69
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.75
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 70881266
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59312849
(1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 59312806
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 160528245
(1R,4R,6R,7Z,15R,17R)-17-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59312858
ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 66870909
ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
CID 173095906
18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67995746
(1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 46240745
CID 90983056
CID 90983056
ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 66870926
(7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 141253629

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 59312853) is (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc(CN2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc(OC)n4)CN3C2=O)cc1.
What is the InChIKey of (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is OFVVTVIOTXUGFH-VFHFHGRZSA-N. The full InChI is InChI=1S/C36H41N5O7/c1-46-27-16-14-24(15-17-27)22-40-18-10-5-3-4-9-13-26-21-36(26,33(43)44)39-32(42)30-19-28(23-41(30)35(40)45)48-31-20-29(37-34(38-31)47-2)25-11-7-6-8-12-25/h6-9,11-17,20,26,28,30H,3-5,10,18-19,21-23H2,1-2H3,(H,39,42)(H,43,44)/b13-9-/t26-,28+,30-,36+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 655.75 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 59312853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).