(2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide

C22H25N3O3 — CID 40805739

IUPAC(2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3ccccc3CN2)cc1
InChIInChI=1S/C22H25N3O3/c1-28-18-10-8-17(9-11-18)24-21(26)20-7-4-12-25(20)22(27)19-13-15-5-2-3-6-16(15)14-23-19/h2-3,5-6,8-11,19-20,23H,4,7,12-14H2,1H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyDMSYANQJFTZAOG-UXHICEINSA-N
MW379.46 g/mol
LogP2.34
Rot. Bonds4

About (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 40805739) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID40805739
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3ccccc3CN2)cc1
InChIInChI=1S/C22H25N3O3/c1-28-18-10-8-17(9-11-18)24-21(26)20-7-4-12-25(20)22(27)19-13-15-5-2-3-6-16(15)14-23-19/h2-3,5-6,8-11,19-20,23H,4,7,12-14H2,1H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyDMSYANQJFTZAOG-UXHICEINSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl (2R)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylate;hydrochloride
CID 67873772
tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508284
N-(2,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-2-carboxamide
CID 4902936
1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 104896094
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291
(2S)-1-(cyclopropanecarbonyl)-N-[4-(3-methoxyphenoxy)phenyl]pyrrolidine-2-carboxamide
CID 131909515
(2R)-N-(furan-2-ylmethyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 40958031
N-(4-phenylphenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 140698374
(2S)-1-[(3S)-1-acetylpiperidine-3-carbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 52512688

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide (CID 40805739) is (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H]2Cc3ccccc3CN2)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is DMSYANQJFTZAOG-UXHICEINSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-18-10-8-17(9-11-18)24-21(26)20-7-4-12-25(20)22(27)19-13-15-5-2-3-6-16(15)14-23-19/h2-3,5-6,8-11,19-20,23H,4,7,12-14H2,1H3,(H,24,26)/t19-,20+/m1/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 40805739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).