(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

C25H36N4O3 — CID 163075398

IUPAC(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
SMILESCC(C)[C@H](NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C25H36N4O3/c1-17(2)23(24(31)26-12-11-18-7-4-3-5-8-18)27-25(32)28-14-19-13-20(16-28)21-9-6-10-22(30)29(21)15-19/h6-7,9-10,17,19-20,23H,3-5,8,11-16H2,1-2H3,(H,26,31)(H,27,32)/t19-,20-,23-/m0/s1
InChIKeyPWOZZMKLKYQHOH-JTAQYXEDSA-N
MW440.59 g/mol
LogP3.01
Rot. Bonds6

About (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

(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 (PubChem CID 163075398) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163075398
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name(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
SMILESCC(C)[C@H](NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C25H36N4O3/c1-17(2)23(24(31)26-12-11-18-7-4-3-5-8-18)27-25(32)28-14-19-13-20(16-28)21-9-6-10-22(30)29(21)15-19/h6-7,9-10,17,19-20,23H,3-5,8,11-16H2,1-2H3,(H,26,31)(H,27,32)/t19-,20-,23-/m0/s1
InChIKeyPWOZZMKLKYQHOH-JTAQYXEDSA-N
XLogP3.01
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
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-(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
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1S,9R)-6-oxo-N-[6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]hexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 71618839
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24540011
N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 163343249
N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 23936784
(1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 136582530

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)NCCC1=CCCCC1.
What is the InChIKey of (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?
The InChIKey is PWOZZMKLKYQHOH-JTAQYXEDSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-17(2)23(24(31)26-12-11-18-7-4-3-5-8-18)27-25(32)28-14-19-13-20(16-28)21-9-6-10-22(30)29(21)15-19/h6-7,9-10,17,19-20,23H,3-5,8,11-16H2,1-2H3,(H,26,31)(H,27,32)/t19-,20-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.59 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163075398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).