8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one

C26H32N4O3 — CID 174355628

IUPAC8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one
SMILESCc1nn(-c2cc(NC3CCC(O)CC3)c3c(=O)[nH]c(C(C)C)cc3c2)c2c1C(=O)CCC2
InChIInChI=1S/C26H32N4O3/c1-14(2)20-12-16-11-18(30-22-5-4-6-23(32)24(22)15(3)29-30)13-21(25(16)26(33)28-20)27-17-7-9-19(31)10-8-17/h11-14,17,19,27,31H,4-10H2,1-3H3,(H,28,33)
InChIKeyALQAVMLGCJATSQ-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.38
Rot. Bonds4

About 8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one

8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one (PubChem CID 174355628) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one
PubChem CID174355628
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one
SMILESCc1nn(-c2cc(NC3CCC(O)CC3)c3c(=O)[nH]c(C(C)C)cc3c2)c2c1C(=O)CCC2
InChIInChI=1S/C26H32N4O3/c1-14(2)20-12-16-11-18(30-22-5-4-6-23(32)24(22)15(3)29-30)13-21(25(16)26(33)28-20)27-17-7-9-19(31)10-8-17/h11-14,17,19,27,31H,4-10H2,1-3H3,(H,28,33)
InChIKeyALQAVMLGCJATSQ-UHFFFAOYSA-N
XLogP4.38
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one?
The IUPAC name of 8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one (CID 174355628) is 8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one?
The canonical SMILES for 8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one is Cc1nn(-c2cc(NC3CCC(O)CC3)c3c(=O)[nH]c(C(C)C)cc3c2)c2c1C(=O)CCC2.
What is the InChIKey of 8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one?
The InChIKey is ALQAVMLGCJATSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-14(2)20-12-16-11-18(30-22-5-4-6-23(32)24(22)15(3)29-30)13-21(25(16)26(33)28-20)27-17-7-9-19(31)10-8-17/h11-14,17,19,27,31H,4-10H2,1-3H3,(H,28,33).
What are the key properties of 8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one?
8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one has a molecular weight of 448.57 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-hydroxycyclohexyl)amino]-6-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)-3-propan-2-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 174355628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).