(4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C26H34N4O4 — CID 144572724

IUPAC(4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCC[C@H]1Cc2cc(OC)c(OC)cc2C(c2ccc(N3CCOCC3)cc2)=NN1C(=O)NC
InChIInChI=1S/C26H34N4O4/c1-5-6-21-15-19-16-23(32-3)24(33-4)17-22(19)25(28-30(21)26(31)27-2)18-7-9-20(10-8-18)29-11-13-34-14-12-29/h7-10,16-17,21H,5-6,11-15H2,1-4H3,(H,27,31)/t21-/m0/s1
InChIKeyZTQHANQSZZAMPY-NRFANRHFSA-N
MW466.58 g/mol
LogP3.66
Rot. Bonds6

About (4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 144572724) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID144572724
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name(4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCC[C@H]1Cc2cc(OC)c(OC)cc2C(c2ccc(N3CCOCC3)cc2)=NN1C(=O)NC
InChIInChI=1S/C26H34N4O4/c1-5-6-21-15-19-16-23(32-3)24(33-4)17-22(19)25(28-30(21)26(31)27-2)18-7-9-20(10-8-18)29-11-13-34-14-12-29/h7-10,16-17,21H,5-6,11-15H2,1-4H3,(H,27,31)/t21-/m0/s1
InChIKeyZTQHANQSZZAMPY-NRFANRHFSA-N
XLogP3.66
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 121317248
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-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066636
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-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 126685914
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

Frequently Asked Questions

What is the IUPAC name of (4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 144572724) is (4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CCC[C@H]1Cc2cc(OC)c(OC)cc2C(c2ccc(N3CCOCC3)cc2)=NN1C(=O)NC.
What is the InChIKey of (4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is ZTQHANQSZZAMPY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-5-6-21-15-19-16-23(32-3)24(33-4)17-22(19)25(28-30(21)26(31)27-2)18-7-9-20(10-8-18)29-11-13-34-14-12-29/h7-10,16-17,21H,5-6,11-15H2,1-4H3,(H,27,31)/t21-/m0/s1.
What are the key properties of (4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 144572724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).