6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide

C29H32ClN5O3 — CID 169423065

IUPAC6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide
SMILESO=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1C1CCNN1
InChIInChI=1S/C29H32ClN5O3/c30-20-8-9-26-22(15-20)29(11-14-38-26,28(37)33-24-18-31-17-19-5-1-2-6-21(19)24)16-27(36)35-13-4-3-7-25(35)23-10-12-32-34-23/h1-2,5-6,8-9,15,17-18,23,25,32,34H,3-4,7,10-14,16H2,(H,33,37)
InChIKeyLRNNPULVMKFDTN-UHFFFAOYSA-N
MW534.06 g/mol
LogP4.18
Rot. Bonds5

About 6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide

6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide (PubChem CID 169423065) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide
PubChem CID169423065
Molecular FormulaC29H32ClN5O3
Molecular Weight534.06 g/mol
Exact Mass533.22
IUPAC Name6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide
SMILESO=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1C1CCNN1
InChIInChI=1S/C29H32ClN5O3/c30-20-8-9-26-22(15-20)29(11-14-38-26,28(37)33-24-18-31-17-19-5-1-2-6-21(19)24)16-27(36)35-13-4-3-7-25(35)23-10-12-32-34-23/h1-2,5-6,8-9,15,17-18,23,25,32,34H,3-4,7,10-14,16H2,(H,33,37)
InChIKeyLRNNPULVMKFDTN-UHFFFAOYSA-N
XLogP4.18
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-[2-[3-(2,2-difluoroethyl)morpholin-4-yl]-2-oxoethyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906572
(4R)-4-(aminomethyl)-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906816
methyl N-[[6-chloro-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate
CID 156906323
(4R)-4-amino-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906460
(4R)-6-chloro-4-[[(2-imidazol-1-ylacetyl)amino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 169408272
6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide
CID 156906544
6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906205
6-chloro-4-[[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906184
6-chloro-3'-isoquinolin-4-ylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 156906822
6,7-dichloro-N-isoquinolin-4-yl-4-methoxy-2,3-dihydrochromene-4-carboxamide
CID 156906656
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081
6,8-difluoro-N-isoquinolin-4-yl-4-methoxy-2,3-dihydrochromene-4-carboxamide
CID 156906497

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide (CID 169423065) is 6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide is O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1C1CCNN1.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide?
The InChIKey is LRNNPULVMKFDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c30-20-8-9-26-22(15-20)29(11-14-38-26,28(37)33-24-18-31-17-19-5-1-2-6-21(19)24)16-27(36)35-13-4-3-7-25(35)23-10-12-32-34-23/h1-2,5-6,8-9,15,17-18,23,25,32,34H,3-4,7,10-14,16H2,(H,33,37).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide has a molecular weight of 534.06 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-isoquinolin-4-yl-4-[2-oxo-2-(2-pyrazolidin-3-ylpiperidin-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide is sourced from PubChem (CID 169423065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).