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

C27H31F2N5O3 — CID 53236427

IUPAC1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3ccc(C(F)F)nc3)CC2)c2ccccn2c1=O
InChIInChI=1S/C27H31F2N5O3/c28-25(29)22-9-8-19(16-30-22)33-13-11-32(12-14-33)17-18-15-20(27(37)34-10-4-3-6-23(18)34)26(36)31-21-5-1-2-7-24(21)35/h3-4,6,8-10,15-16,21,24-25,35H,1-2,5,7,11-14,17H2,(H,31,36)/t21-,24-/m0/s1
InChIKeyPBEKGVQMFUELHN-URXFXBBRSA-N
MW511.57 g/mol
LogP2.99
Rot. Bonds6

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

1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 53236427) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
PubChem CID53236427
Molecular FormulaC27H31F2N5O3
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3ccc(C(F)F)nc3)CC2)c2ccccn2c1=O
InChIInChI=1S/C27H31F2N5O3/c28-25(29)22-9-8-19(16-30-22)33-13-11-32(12-14-33)17-18-15-20(27(37)34-10-4-3-6-23(18)34)26(36)31-21-5-1-2-7-24(21)35/h3-4,6,8-10,15-16,21,24-25,35H,1-2,5,7,11-14,17H2,(H,31,36)/t21-,24-/m0/s1
InChIKeyPBEKGVQMFUELHN-URXFXBBRSA-N
XLogP2.99
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 52.99
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-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide (CID 53236427) is 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide is O=C(N[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-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is PBEKGVQMFUELHN-URXFXBBRSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c28-25(29)22-9-8-19(16-30-22)33-13-11-32(12-14-33)17-18-15-20(27(37)34-10-4-3-6-23(18)34)26(36)31-21-5-1-2-7-24(21)35/h3-4,6,8-10,15-16,21,24-25,35H,1-2,5,7,11-14,17H2,(H,31,36)/t21-,24-/m0/s1.
What are the key properties of 1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 2.99, 6 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-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53236427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).