7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C27H35N5O3 — CID 123888539

IUPAC7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(N3CC4CN(C)CC4C3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C27H35N5O3/c1-17-10-19-11-24(34-4)25(35-5)12-23(19)26(29-32(17)27(33)28-2)18-6-8-22(9-7-18)31-15-20-13-30(3)14-21(20)16-31/h6-9,11-12,17,20-21H,10,13-16H2,1-5H3,(H,28,33)
InChIKeyKMTKPDISNJAURW-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.04
Rot. Bonds4

About 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 123888539) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID123888539
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(N3CC4CN(C)CC4C3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C27H35N5O3/c1-17-10-19-11-24(34-4)25(35-5)12-23(19)26(29-32(17)27(33)28-2)18-6-8-22(9-7-18)31-15-20-13-30(3)14-21(20)16-31/h6-9,11-12,17,20-21H,10,13-16H2,1-5H3,(H,28,33)
InChIKeyKMTKPDISNJAURW-UHFFFAOYSA-N
XLogP3.04
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide with MolForge

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Related Compounds

7,8-dimethoxy-N,4-dimethyl-1-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 121317248
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237418
4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
1-[4-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123797038
tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 78324722
tert-butyl 6-[4-[7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 78324417
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293792
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86581348
(4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 126685914
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
7,8-dimethoxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293607

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 123888539) is 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(N3CC4CN(C)CC4C3)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is KMTKPDISNJAURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-17-10-19-11-24(34-4)25(35-5)12-23(19)26(29-32(17)27(33)28-2)18-6-8-22(9-7-18)31-15-20-13-30(3)14-21(20)16-31/h6-9,11-12,17,20-21H,10,13-16H2,1-5H3,(H,28,33).
What are the key properties of 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 123888539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).