N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

C35H35N5O6 — CID 98231595

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
SMILESCOc1cccc(NC(=O)Nc2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChIInChI=1S/C35H35N5O6/c1-44-26-7-4-6-25(16-26)37-35(43)38-28-15-23(34(42)36-17-27-21-45-31-9-2-3-10-32(31)46-27)12-13-30(28)39-18-22-14-24(20-39)29-8-5-11-33(41)40(29)19-22/h2-13,15-16,22,24,27H,14,17-21H2,1H3,(H,36,42)(H2,37,38,43)/t22-,24+,27-/m1/s1
InChIKeyNRSHYDRAGOVPLD-RWCIVJTCSA-N
MW621.69 g/mol
LogP4.69
Rot. Bonds7

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (PubChem CID 98231595) has the molecular formula C35H35N5O6 and a molecular weight of 621.69 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
PubChem CID98231595
Molecular FormulaC35H35N5O6
Molecular Weight621.69 g/mol
Exact Mass621.26
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
SMILESCOc1cccc(NC(=O)Nc2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChIInChI=1S/C35H35N5O6/c1-44-26-7-4-6-25(16-26)37-35(43)38-28-15-23(34(42)36-17-27-21-45-31-9-2-3-10-32(31)46-27)12-13-30(28)39-18-22-14-24(20-39)29-8-5-11-33(41)40(29)19-22/h2-13,15-16,22,24,27H,14,17-21H2,1H3,(H,36,42)(H2,37,38,43)/t22-,24+,27-/m1/s1
InChIKeyNRSHYDRAGOVPLD-RWCIVJTCSA-N
XLogP4.69
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 46371815
3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
CID 98362311
3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid
CID 4095297
3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 124775528
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide
CID 92695936
3-[(4-methoxybenzoyl)amino]-N-(2-methylpropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 23796555
N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
CID 3344775
3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 3618539
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 46371813
N-(2-benzylsulfanylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
CID 99670832
3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 46371895
N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 46371152

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (CID 98231595) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is COc1cccc(NC(=O)Nc2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?
The InChIKey is NRSHYDRAGOVPLD-RWCIVJTCSA-N. The full InChI is InChI=1S/C35H35N5O6/c1-44-26-7-4-6-25(16-26)37-35(43)38-28-15-23(34(42)36-17-27-21-45-31-9-2-3-10-32(31)46-27)12-13-30(28)39-18-22-14-24(20-39)29-8-5-11-33(41)40(29)19-22/h2-13,15-16,22,24,27H,14,17-21H2,1H3,(H,36,42)(H2,37,38,43)/t22-,24+,27-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide has a molecular weight of 621.69 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is sourced from PubChem (CID 98231595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).