(4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid

C24H30N4O4 — CID 126685914

IUPAC(4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(c1ccc(N3CCN(C)CC3)cc1)=NN(C(=O)O)[C@@H](C)C2
InChIInChI=1S/C24H30N4O4/c1-16-13-18-14-21(31-3)22(32-4)15-20(18)23(25-28(16)24(29)30)17-5-7-19(8-6-17)27-11-9-26(2)10-12-27/h5-8,14-16H,9-13H2,1-4H3,(H,29,30)/t16-/m0/s1
InChIKeyKXDMMWNWQSFLQH-INIZCTEOSA-N
MW438.53 g/mol
LogP3.13
Rot. Bonds4

About (4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid

(4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid (PubChem CID 126685914) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
PubChem CID126685914
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(c1ccc(N3CCN(C)CC3)cc1)=NN(C(=O)O)[C@@H](C)C2
InChIInChI=1S/C24H30N4O4/c1-16-13-18-14-21(31-3)22(32-4)15-20(18)23(25-28(16)24(29)30)17-5-7-19(8-6-17)27-11-9-26(2)10-12-27/h5-8,14-16H,9-13H2,1-4H3,(H,29,30)/t16-/m0/s1
InChIKeyKXDMMWNWQSFLQH-INIZCTEOSA-N
XLogP3.13
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 69275219
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
(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
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
[4-methyl-7-(4-methylpiperazin-1-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]-phosphanylmethanone
CID 126706469
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
7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123809260
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
(4R)-1-(4-aminophenyl)-N,7,8-trimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829088
(4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829111
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid?
The IUPAC name of (4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid (CID 126685914) is (4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for (4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid?
The canonical SMILES for (4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid is COc1cc2c(cc1OC)C(c1ccc(N3CCN(C)CC3)cc1)=NN(C(=O)O)[C@@H](C)C2.
What is the InChIKey of (4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid?
The InChIKey is KXDMMWNWQSFLQH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-16-13-18-14-21(31-3)22(32-4)15-20(18)23(25-28(16)24(29)30)17-5-7-19(8-6-17)27-11-9-26(2)10-12-27/h5-8,14-16H,9-13H2,1-4H3,(H,29,30)/t16-/m0/s1.
What are the key properties of (4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid?
(4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid has a molecular weight of 438.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 126685914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).