(1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C28H35N5O4 — CID 100625213

IUPAC(1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1ccc2c(ccn2CCNC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1
InChIInChI=1S/C28H35N5O4/c1-18(2)26(27(35)29-10-12-31-11-9-20-14-22(37-3)7-8-23(20)31)30-28(36)32-15-19-13-21(17-32)24-5-4-6-25(34)33(24)16-19/h4-9,11,14,18-19,21,26H,10,12-13,15-17H2,1-3H3,(H,29,35)(H,30,36)/t19-,21+,26+/m1/s1
InChIKeyCOWJGRZBLKVRGD-DYRZZGSRSA-N
MW505.62 g/mol
LogP2.78
Rot. Bonds7

About (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 100625213) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID100625213
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name(1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1ccc2c(ccn2CCNC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1
InChIInChI=1S/C28H35N5O4/c1-18(2)26(27(35)29-10-12-31-11-9-20-14-22(37-3)7-8-23(20)31)30-28(36)32-15-19-13-21(17-32)24-5-4-6-25(34)33(24)16-19/h4-9,11,14,18-19,21,26H,10,12-13,15-17H2,1-3H3,(H,29,35)(H,30,36)/t19-,21+,26+/m1/s1
InChIKeyCOWJGRZBLKVRGD-DYRZZGSRSA-N
XLogP2.78
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

11-[3-(5-methoxyindol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163076978
(1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162984316
methyl (2S)-3-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]butanoate
CID 171153007
N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3469423
(1S,9R)-N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163075398
N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 4270018
(1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163072124
(1S,9R)-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163060653
N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3834687
(1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 50903993
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 5193982
(1S,9R)-N-[(2S)-1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163070180

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 100625213) is (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1ccc2c(ccn2CCNC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1.
What is the InChIKey of (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is COWJGRZBLKVRGD-DYRZZGSRSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-18(2)26(27(35)29-10-12-31-11-9-20-14-22(37-3)7-8-23(20)31)30-28(36)32-15-19-13-21(17-32)24-5-4-6-25(34)33(24)16-19/h4-9,11,14,18-19,21,26H,10,12-13,15-17H2,1-3H3,(H,29,35)(H,30,36)/t19-,21+,26+/m1/s1.
What are the key properties of (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-[(2S)-1-[2-(5-methoxyindol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 100625213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).