(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C27H29N5O4 — CID 145066658

IUPAC(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)Nc3cccnc3C)cc2)c2cc(OC)c(OC)cc2C[C@H]1C
InChIInChI=1S/C27H29N5O4/c1-16-13-20-14-23(35-4)24(36-5)15-21(20)25(31-32(16)27(34)28-3)18-8-10-19(11-9-18)26(33)30-22-7-6-12-29-17(22)2/h6-12,14-16H,13H2,1-5H3,(H,28,34)(H,30,33)/t16-/m1/s1
InChIKeyMWSWVKBZBXPSJZ-MRXNPFEDSA-N
MW487.56 g/mol
LogP4.00
Rot. Bonds5

About (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 145066658) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID145066658
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)Nc3cccnc3C)cc2)c2cc(OC)c(OC)cc2C[C@H]1C
InChIInChI=1S/C27H29N5O4/c1-16-13-20-14-23(35-4)24(36-5)15-21(20)25(31-32(16)27(34)28-3)18-8-10-19(11-9-18)26(33)30-22-7-6-12-29-17(22)2/h6-12,14-16H,13H2,1-5H3,(H,28,34)(H,30,33)/t16-/m1/s1
InChIKeyMWSWVKBZBXPSJZ-MRXNPFEDSA-N
XLogP4.00
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237517
1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066600
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
(4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066579
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305
(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293249
(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145226670
7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582238
7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582704
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylsulfinylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706433
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066596

Frequently Asked Questions

What is the IUPAC name of (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 145066658) is (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(C(=O)Nc3cccnc3C)cc2)c2cc(OC)c(OC)cc2C[C@H]1C.
What is the InChIKey of (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is MWSWVKBZBXPSJZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-16-13-20-14-23(35-4)24(36-5)15-21(20)25(31-32(16)27(34)28-3)18-8-10-19(11-9-18)26(33)30-22-7-6-12-29-17(22)2/h6-12,14-16H,13H2,1-5H3,(H,28,34)(H,30,33)/t16-/m1/s1.
What are the key properties of (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 145066658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).