N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide

C24H26ClN3O3 — CID 95095834

IUPACN-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1Cl)[C@H](C(=O)N1CCCC1)C2
InChIInChI=1S/C24H26ClN3O3/c1-2-22(29)26-18-10-9-16-14-21(24(31)27-11-5-6-12-27)28(15-17(16)13-18)23(30)19-7-3-4-8-20(19)25/h3-4,7-10,13,21H,2,5-6,11-12,14-15H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyMRILVBVWOKTCMF-NRFANRHFSA-N
MW439.94 g/mol
LogP3.88
Rot. Bonds4

About N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide

N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide (PubChem CID 95095834) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide.

Molecular Properties

Compound NameN-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
PubChem CID95095834
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC NameN-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1Cl)[C@H](C(=O)N1CCCC1)C2
InChIInChI=1S/C24H26ClN3O3/c1-2-22(29)26-18-10-9-16-14-21(24(31)27-11-5-6-12-27)28(15-17(16)13-18)23(30)19-7-3-4-8-20(19)25/h3-4,7-10,13,21H,2,5-6,11-12,14-15H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyMRILVBVWOKTCMF-NRFANRHFSA-N
XLogP3.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The IUPAC name of N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide (CID 95095834) is N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide.
What is the SMILES notation for N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The canonical SMILES for N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide is CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1Cl)[C@H](C(=O)N1CCCC1)C2.
What is the InChIKey of N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The InChIKey is MRILVBVWOKTCMF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-2-22(29)26-18-10-9-16-14-21(24(31)27-11-5-6-12-27)28(15-17(16)13-18)23(30)19-7-3-4-8-20(19)25/h3-4,7-10,13,21H,2,5-6,11-12,14-15H2,1H3,(H,26,29)/t21-/m0/s1.
What are the key properties of N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide has a molecular weight of 439.94 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide is sourced from PubChem (CID 95095834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).