(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

C23H28ClN5O3 — CID 24857779

IUPAC(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
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)CCN(C)CC3)N(C(=O)Nc2ccc(Cl)cn2)C1
InChIInChI=1S/C23H28ClN5O3/c1-28-9-7-15-3-5-18(11-16(15)8-10-28)26-22(30)20-12-19(32-2)14-29(20)23(31)27-21-6-4-17(24)13-25-21/h3-6,11,13,19-20H,7-10,12,14H2,1-2H3,(H,26,30)(H,25,27,31)/t19-,20-/m1/s1
InChIKeyDGNKAQWRQXDPDK-WOJBJXKFSA-N
MW457.96 g/mol
LogP3.03
Rot. Bonds4

About (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

(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 (PubChem CID 24857779) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24857779
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name(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
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)CCN(C)CC3)N(C(=O)Nc2ccc(Cl)cn2)C1
InChIInChI=1S/C23H28ClN5O3/c1-28-9-7-15-3-5-18(11-16(15)8-10-28)26-22(30)20-12-19(32-2)14-29(20)23(31)27-21-6-4-17(24)13-25-21/h3-6,11,13,19-20H,7-10,12,14H2,1-2H3,(H,26,30)(H,25,27,31)/t19-,20-/m1/s1
InChIKeyDGNKAQWRQXDPDK-WOJBJXKFSA-N
XLogP3.03
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-2-N-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68805264
(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
1-N-(5-chloro-2-pyridinyl)-4-methoxy-2-N-[5-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrrolidine-1,2-dicarboxamide
CID 10217341
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026109
2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 68807033
CID 89337005
CID 89337005
CID 89337135
CID 89337135
CID 89337000
CID 89337000
(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
1-N-(5-chloro-2-pyridinyl)-2-N-(1-ethyl-2-methyl-1,3,4,9-tetrahydrocyclohepta[c]pyridin-6-yl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 143578123

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)CCN(C)CC3)N(C(=O)Nc2ccc(Cl)cn2)C1.
What is the InChIKey of (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?
The InChIKey is DGNKAQWRQXDPDK-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-28-9-7-15-3-5-18(11-16(15)8-10-28)26-22(30)20-12-19(32-2)14-29(20)23(31)27-21-6-4-17(24)13-25-21/h3-6,11,13,19-20H,7-10,12,14H2,1-2H3,(H,26,30)(H,25,27,31)/t19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.96 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24857779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).