N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide

C30H33N5O3 — CID 53237773

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4ccccc4cn3)CC2)c2ccccn2c1=O
InChIInChI=1S/C30H33N5O3/c36-27-11-4-3-9-25(27)32-29(37)24-17-23(26-10-5-6-12-35(26)30(24)38)20-33-13-15-34(16-14-33)28-18-21-7-1-2-8-22(21)19-31-28/h1-2,5-8,10,12,17-19,25,27,36H,3-4,9,11,13-16,20H2,(H,32,37)/t25-,27-/m0/s1
InChIKeyFOQMVKNXEUJYCI-BDYUSTAISA-N
MW511.63 g/mol
LogP3.20
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 53237773) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide
PubChem CID53237773
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4ccccc4cn3)CC2)c2ccccn2c1=O
InChIInChI=1S/C30H33N5O3/c36-27-11-4-3-9-25(27)32-29(37)24-17-23(26-10-5-6-12-35(26)30(24)38)20-33-13-15-34(16-14-33)28-18-21-7-1-2-8-22(21)19-31-28/h1-2,5-8,10,12,17-19,25,27,36H,3-4,9,11,13-16,20H2,(H,32,37)/t25-,27-/m0/s1
InChIKeyFOQMVKNXEUJYCI-BDYUSTAISA-N
XLogP3.20
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide (CID 53237773) is N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4ccccc4cn3)CC2)c2ccccn2c1=O.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is FOQMVKNXEUJYCI-BDYUSTAISA-N. The full InChI is InChI=1S/C30H33N5O3/c36-27-11-4-3-9-25(27)32-29(37)24-17-23(26-10-5-6-12-35(26)30(24)38)20-33-13-15-34(16-14-33)28-18-21-7-1-2-8-22(21)19-31-28/h1-2,5-8,10,12,17-19,25,27,36H,3-4,9,11,13-16,20H2,(H,32,37)/t25-,27-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-isoquinolin-3-ylpiperazin-1-yl)methyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53237773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).