(4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

C23H21ClN4O2 — CID 169408362

IUPAC(4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C1NCC[C@H]1N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C23H21ClN4O2/c24-16-6-5-15-12-28(21-7-8-26-23(21)30)13-19(18(15)9-16)22(29)27-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19,21H,7-8,12-13H2,(H,26,30)(H,27,29)/t19-,21-/m1/s1
InChIKeyTUGUABFGTODCQJ-TZIWHRDSSA-N
MW420.90 g/mol
LogP3.31
Rot. Bonds3

About (4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

(4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 169408362) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is (4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID169408362
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name(4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C1NCC[C@H]1N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C23H21ClN4O2/c24-16-6-5-15-12-28(21-7-8-26-23(21)30)13-19(18(15)9-16)22(29)27-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19,21H,7-8,12-13H2,(H,26,30)(H,27,29)/t19-,21-/m1/s1
InChIKeyTUGUABFGTODCQJ-TZIWHRDSSA-N
XLogP3.31
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of (4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 169408362) is (4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for (4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for (4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is O=C1NCC[C@H]1N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of (4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is TUGUABFGTODCQJ-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-16-6-5-15-12-28(21-7-8-26-23(21)30)13-19(18(15)9-16)22(29)27-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19,21H,7-8,12-13H2,(H,26,30)(H,27,29)/t19-,21-/m1/s1.
What are the key properties of (4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
(4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-N-isoquinolin-4-yl-2-[(3R)-2-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 169408362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).