(4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C27H37N5O5S — CID 144572720

IUPAC(4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCC[C@@H]1Cc2cc(OC)c(OC)cc2C(c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)=NN1C(=O)NC
InChIInChI=1S/C27H37N5O5S/c1-6-7-22-16-20-17-24(36-3)25(37-4)18-23(20)26(29-32(22)27(33)28-2)19-8-10-21(11-9-19)30-12-14-31(15-13-30)38(5,34)35/h8-11,17-18,22H,6-7,12-16H2,1-5H3,(H,28,33)/t22-/m1/s1
InChIKeyZDJQMMHBSCKQGV-JOCHJYFZSA-N
MW543.69 g/mol
LogP2.90
Rot. Bonds7

About (4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 144572720) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is (4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID144572720
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC Name(4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCC[C@@H]1Cc2cc(OC)c(OC)cc2C(c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)=NN1C(=O)NC
InChIInChI=1S/C27H37N5O5S/c1-6-7-22-16-20-17-24(36-3)25(37-4)18-23(20)26(29-32(22)27(33)28-2)19-8-10-21(11-9-19)30-12-14-31(15-13-30)38(5,34)35/h8-11,17-18,22H,6-7,12-16H2,1-5H3,(H,28,33)/t22-/m1/s1
InChIKeyZDJQMMHBSCKQGV-JOCHJYFZSA-N
XLogP2.90
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144572724
1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one
CID 161316640
(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
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
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-[(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-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-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 126685914
7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582238
1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706444
1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066582

Frequently Asked Questions

What is the IUPAC name of (4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 144572720) is (4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CCC[C@@H]1Cc2cc(OC)c(OC)cc2C(c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)=NN1C(=O)NC.
What is the InChIKey of (4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is ZDJQMMHBSCKQGV-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-6-7-22-16-20-17-24(36-3)25(37-4)18-23(20)26(29-32(22)27(33)28-2)19-8-10-21(11-9-19)30-12-14-31(15-13-30)38(5,34)35/h8-11,17-18,22H,6-7,12-16H2,1-5H3,(H,28,33)/t22-/m1/s1.
What are the key properties of (4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 144572720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).