1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide

C28H33F2N5O3 — CID 162569290

IUPAC1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide
SMILESO=C(NC[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3ccc(C(F)F)nc3)CC2)c2ccccn2c1=O
InChIInChI=1S/C28H33F2N5O3/c29-26(30)23-9-8-21(17-31-23)34-13-11-33(12-14-34)18-20-15-22(28(38)35-10-4-3-6-24(20)35)27(37)32-16-19-5-1-2-7-25(19)36/h3-4,6,8-10,15,17,19,25-26,36H,1-2,5,7,11-14,16,18H2,(H,32,37)/t19-,25+/m1/s1
InChIKeyUJPHBLNXAZGOGP-CLOONOSVSA-N
MW525.60 g/mol
LogP3.24
Rot. Bonds7

About 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide

1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 162569290) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide
PubChem CID162569290
Molecular FormulaC28H33F2N5O3
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide
SMILESO=C(NC[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3ccc(C(F)F)nc3)CC2)c2ccccn2c1=O
InChIInChI=1S/C28H33F2N5O3/c29-26(30)23-9-8-21(17-31-23)34-13-11-33(12-14-34)18-20-15-22(28(38)35-10-4-3-6-24(20)35)27(37)32-16-19-5-1-2-7-25(19)36/h3-4,6,8-10,15,17,19,25-26,36H,1-2,5,7,11-14,16,18H2,(H,32,37)/t19-,25+/m1/s1
InChIKeyUJPHBLNXAZGOGP-CLOONOSVSA-N
XLogP3.24
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide (CID 162569290) is 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide is O=C(NC[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3ccc(C(F)F)nc3)CC2)c2ccccn2c1=O.
What is the InChIKey of 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is UJPHBLNXAZGOGP-CLOONOSVSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c29-26(30)23-9-8-21(17-31-23)34-13-11-33(12-14-34)18-20-15-22(28(38)35-10-4-3-6-24(20)35)27(37)32-16-19-5-1-2-7-25(19)36/h3-4,6,8-10,15,17,19,25-26,36H,1-2,5,7,11-14,16,18H2,(H,32,37)/t19-,25+/m1/s1.
What are the key properties of 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide?
1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 162569290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).