methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate

C23H26N2O4 — CID 155929814

IUPACmethyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate
SMILESC=C(OCC)C1=C[C@H]2C[C@@]3(C(=O)OC)c4c(c5ccccc5n4[C@H]2O)CCN[C@@H]13
InChIInChI=1S/C23H26N2O4/c1-4-29-13(2)17-11-14-12-23(22(27)28-3)19(17)24-10-9-16-15-7-5-6-8-18(15)25(20(16)23)21(14)26/h5-8,11,14,19,21,24,26H,2,4,9-10,12H2,1,3H3/t14-,19-,21-,23-/m0/s1
InChIKeyQFCWXWQAKARGJW-AFDWAYAPSA-N
MW394.47 g/mol
LogP2.57
Rot. Bonds4

About methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate

methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate (PubChem CID 155929814) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate.

Molecular Properties

Compound Namemethyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate
PubChem CID155929814
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate
SMILESC=C(OCC)C1=C[C@H]2C[C@@]3(C(=O)OC)c4c(c5ccccc5n4[C@H]2O)CCN[C@@H]13
InChIInChI=1S/C23H26N2O4/c1-4-29-13(2)17-11-14-12-23(22(27)28-3)19(17)24-10-9-16-15-7-5-6-8-18(15)25(20(16)23)21(14)26/h5-8,11,14,19,21,24,26H,2,4,9-10,12H2,1,3H3/t14-,19-,21-,23-/m0/s1
InChIKeyQFCWXWQAKARGJW-AFDWAYAPSA-N
XLogP2.57
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate with MolForge

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Related Compounds

dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate
CID 25241931
9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
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9-methoxy-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
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ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
ethyl 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate;hydrochloride
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ethyl (16S)-16-amino-3-oxo-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
CID 58901523
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
CID 101268848
ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate
CID 18317908
ethyl 5-(methylamino)-1,2,3,4-tetrahydrobenzo[g]isoquinoline-1-carboxylate
CID 70624082
dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate
CID 162555591
ethyl 2-carbazol-9-ylprop-2-enoate
CID 23150324
(16S)-16-amino-N-methyl-3-oxo-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide;ethyl (16S)-16-amino-3-oxo-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
CID 158350711

Frequently Asked Questions

What is the IUPAC name of methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate?
The IUPAC name of methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate (CID 155929814) is methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate.
What is the SMILES notation for methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate?
The canonical SMILES for methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate is C=C(OCC)C1=C[C@H]2C[C@@]3(C(=O)OC)c4c(c5ccccc5n4[C@H]2O)CCN[C@@H]13.
What is the InChIKey of methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate?
The InChIKey is QFCWXWQAKARGJW-AFDWAYAPSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-29-13(2)17-11-14-12-23(22(27)28-3)19(17)24-10-9-16-15-7-5-6-8-18(15)25(20(16)23)21(14)26/h5-8,11,14,19,21,24,26H,2,4,9-10,12H2,1,3H3/t14-,19-,21-,23-/m0/s1.
What are the key properties of methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate?
methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12S,15R,17S,19S)-13-(1-ethoxyethenyl)-19-hydroxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18),13-pentaene-17-carboxylate is sourced from PubChem (CID 155929814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).