(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide

C25H31ClN4O3 — CID 143526130

IUPAC(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
SMILESCOC1CN(C(=O)Nc2ccc(Cl)cc2)[C@@](C)(C(=O)Nc2ccc3c(c2)CCN(C)CC3)C1
InChIInChI=1S/C25H31ClN4O3/c1-25(23(31)27-21-7-4-17-10-12-29(2)13-11-18(17)14-21)15-22(33-3)16-30(25)24(32)28-20-8-5-19(26)6-9-20/h4-9,14,22H,10-13,15-16H2,1-3H3,(H,27,31)(H,28,32)/t22?,25-/m1/s1
InChIKeyCXMSKJDEBKJWEB-NRWPOFLRSA-N
MW471.00 g/mol
LogP4.02
Rot. Bonds4

About (2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide

(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 143526130) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is (2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID143526130
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC Name(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
SMILESCOC1CN(C(=O)Nc2ccc(Cl)cc2)[C@@](C)(C(=O)Nc2ccc3c(c2)CCN(C)CC3)C1
InChIInChI=1S/C25H31ClN4O3/c1-25(23(31)27-21-7-4-17-10-12-29(2)13-11-18(17)14-21)15-22(33-3)16-30(25)24(32)28-20-8-5-19(26)6-9-20/h4-9,14,22H,10-13,15-16H2,1-3H3,(H,27,31)(H,28,32)/t22?,25-/m1/s1
InChIKeyCXMSKJDEBKJWEB-NRWPOFLRSA-N
XLogP4.02
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetyl-N-(4-chlorophenyl)-4-methoxy-2-methylpyrrolidine-1-carboxamide
CID 70665653
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 16722214
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24857779
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24856462
(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-5-methylidene-2,4-dihydro-1H-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526113
(2R,3S)-1-N-(4-bromophenyl)-3-methoxy-2-methyl-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)azetidine-1,2-dicarboxamide
CID 25114166
5-chloro-N-[3,4-dimethoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)carbamoyl]cyclopentyl]thiophene-2-carboxamide
CID 15951233
1-benzyl-2-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)azetidine-2-carboxamide
CID 69174075
(2S,4R)-N-(4-chlorophenyl)-2-iodo-4-methoxypyrrolidine-1-carboxamide
CID 89155887
(2R,4R)-4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrrolidine-2-carboxamide
CID 68643691
N-(4-chlorophenyl)-2-formyl-4-methoxypyrrolidine-1-carboxamide
CID 143202416
(2R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(3-methylspiro[2,5-dihydro-1H-3-benzazepine-4,1'-cyclopropane]-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526129

Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide (CID 143526130) is (2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide is COC1CN(C(=O)Nc2ccc(Cl)cc2)[C@@](C)(C(=O)Nc2ccc3c(c2)CCN(C)CC3)C1.
What is the InChIKey of (2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is CXMSKJDEBKJWEB-NRWPOFLRSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-25(23(31)27-21-7-4-17-10-12-29(2)13-11-18(17)14-21)15-22(33-3)16-30(25)24(32)28-20-8-5-19(26)6-9-20/h4-9,14,22H,10-13,15-16H2,1-3H3,(H,27,31)(H,28,32)/t22?,25-/m1/s1.
What are the key properties of (2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide?
(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 471.00 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 143526130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).