(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

C25H32N4O3 — CID 163070180

IUPAC(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
SMILESCc1cccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1C
InChIInChI=1S/C25H32N4O3/c1-15(2)23(24(31)26-20-8-5-7-16(3)17(20)4)27-25(32)28-12-18-11-19(14-28)21-9-6-10-22(30)29(21)13-18/h5-10,15,18-19,23H,11-14H2,1-4H3,(H,26,31)(H,27,32)/t18-,19-,23-/m0/s1
InChIKeyXLWPWFCZMHHFOI-YDHSSHFGSA-N
MW436.56 g/mol
LogP3.26
Rot. Bonds4

About (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

(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 (PubChem CID 163070180) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163070180
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(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
SMILESCc1cccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1C
InChIInChI=1S/C25H32N4O3/c1-15(2)23(24(31)26-20-8-5-7-16(3)17(20)4)27-25(32)28-12-18-11-19(14-28)21-9-6-10-22(30)29(21)13-18/h5-10,15,18-19,23H,11-14H2,1-4H3,(H,26,31)(H,27,32)/t18-,19-,23-/m0/s1
InChIKeyXLWPWFCZMHHFOI-YDHSSHFGSA-N
XLogP3.26
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
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-[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
(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-[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
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1R,9R)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 6545115
(1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163075416
[1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101949
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1C.
What is the InChIKey of (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?
The InChIKey is XLWPWFCZMHHFOI-YDHSSHFGSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-15(2)23(24(31)26-20-8-5-7-16(3)17(20)4)27-25(32)28-12-18-11-19(14-28)21-9-6-10-22(30)29(21)13-18/h5-10,15,18-19,23H,11-14H2,1-4H3,(H,26,31)(H,27,32)/t18-,19-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.56 g/mol, XLogP of 3.26, 4 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-(2,3-dimethylanilino)-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 163070180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).