(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C27H35N5O4 — CID 86581348

IUPAC(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(NC(=O)C3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIInChI=1S/C27H35N5O4/c1-17-14-20-15-23(35-4)24(36-5)16-22(20)25(30-32(17)27(34)28-2)18-6-8-21(9-7-18)29-26(33)19-10-12-31(3)13-11-19/h6-9,15-17,19H,10-14H2,1-5H3,(H,28,34)(H,29,33)/t17-/m0/s1
InChIKeyHOZNIMZUVYYTAB-KRWDZBQOSA-N
MW493.61 g/mol
LogP3.32
Rot. Bonds5

About (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 86581348) 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-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID86581348
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(NC(=O)C3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIInChI=1S/C27H35N5O4/c1-17-14-20-15-23(35-4)24(36-5)16-22(20)25(30-32(17)27(34)28-2)18-6-8-21(9-7-18)29-26(33)19-10-12-31(3)13-11-19/h6-9,15-17,19H,10-14H2,1-5H3,(H,28,34)(H,29,33)/t17-/m0/s1
InChIKeyHOZNIMZUVYYTAB-KRWDZBQOSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (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) is (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(NC(=O)C3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C.
What is the InChIKey of (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is HOZNIMZUVYYTAB-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)28-2)18-6-8-21(9-7-18)29-26(33)19-10-12-31(3)13-11-19/h6-9,15-17,19H,10-14H2,1-5H3,(H,28,34)(H,29,33)/t17-/m0/s1.
What are the key properties of (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.32, 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-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 86581348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).