8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

C27H34ClN5O3 — CID 90233829

IUPAC8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(CCN(C)C)c4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C27H34ClN5O3/c1-16(2)36-23-12-21(19-13-29-33(14-19)10-9-31(5)6)20-7-8-32(27(35)24(20)25(23)28)15-22-17(3)11-18(4)30-26(22)34/h11-14,16H,7-10,15H2,1-6H3,(H,30,34)
InChIKeyHHDMYMQFIXRHRE-UHFFFAOYSA-N
MW512.05 g/mol
LogP4.06
Rot. Bonds8

About 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233829) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233829
Molecular FormulaC27H34ClN5O3
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC Name8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(CCN(C)C)c4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C27H34ClN5O3/c1-16(2)36-23-12-21(19-13-29-33(14-19)10-9-31(5)6)20-7-8-32(27(35)24(20)25(23)28)15-22-17(3)11-18(4)30-26(22)34/h11-14,16H,7-10,15H2,1-6H3,(H,30,34)
InChIKeyHHDMYMQFIXRHRE-UHFFFAOYSA-N
XLogP4.06
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233829) is 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cnn(CCN(C)C)c4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is HHDMYMQFIXRHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-16(2)36-23-12-21(19-13-29-33(14-19)10-9-31(5)6)20-7-8-32(27(35)24(20)25(23)28)15-22-17(3)11-18(4)30-26(22)34/h11-14,16H,7-10,15H2,1-6H3,(H,30,34).
What are the key properties of 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 512.05 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).