(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C27H35N5O4 — CID 118237418

IUPAC(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)C1CCN(c2ccc(C3=NN(C(=O)NC)[C@@H](C)Cc4cc(OC)c(OC)cc43)cc2)CC1
InChIInChI=1S/C27H35N5O4/c1-17-14-20-15-23(35-4)24(36-5)16-22(20)25(30-32(17)27(34)29-3)18-6-8-21(9-7-18)31-12-10-19(11-13-31)26(33)28-2/h6-9,15-17,19H,10-14H2,1-5H3,(H,28,33)(H,29,34)/t17-/m0/s1
InChIKeyVNWOTAZEIJOBBW-KRWDZBQOSA-N
MW493.61 g/mol
LogP3.00
Rot. Bonds5

About (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 118237418) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID118237418
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)C1CCN(c2ccc(C3=NN(C(=O)NC)[C@@H](C)Cc4cc(OC)c(OC)cc43)cc2)CC1
InChIInChI=1S/C27H35N5O4/c1-17-14-20-15-23(35-4)24(36-5)16-22(20)25(30-32(17)27(34)29-3)18-6-8-21(9-7-18)31-12-10-19(11-13-31)26(33)28-2/h6-9,15-17,19H,10-14H2,1-5H3,(H,28,33)(H,29,34)/t17-/m0/s1
InChIKeyVNWOTAZEIJOBBW-KRWDZBQOSA-N
XLogP3.00
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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
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
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
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
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
1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706444
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
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-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 126685914

Frequently Asked Questions

What is the IUPAC name of (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (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) is (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)C1CCN(c2ccc(C3=NN(C(=O)NC)[C@@H](C)Cc4cc(OC)c(OC)cc43)cc2)CC1.
What is the InChIKey of (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is VNWOTAZEIJOBBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-17-14-20-15-23(35-4)24(36-5)16-22(20)25(30-32(17)27(34)29-3)18-6-8-21(9-7-18)31-12-10-19(11-13-31)26(33)28-2/h6-9,15-17,19H,10-14H2,1-5H3,(H,28,33)(H,29,34)/t17-/m0/s1.
What are the key properties of (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 118237418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).