N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide

C30H35FN6O2 — CID 126739109

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CC(=O)N5CCCC[C@@H]5C4)cnc23)C1
InChIInChI=1S/C30H35FN6O2/c1-18-10-19(12-20(32)11-18)23-7-8-33-15-27(23)35-30(39)24-5-6-26(31)25-13-22(14-34-29(24)25)36-16-21-4-2-3-9-37(21)28(38)17-36/h5-8,13-15,18-21H,2-4,9-12,16-17,32H2,1H3,(H,35,39)/t18-,19+,20-,21+/m0/s1
InChIKeyFIPABGKGOVLOFB-JSXRDJHFSA-N
MW530.65 g/mol
LogP4.45
Rot. Bonds4

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide (PubChem CID 126739109) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide
PubChem CID126739109
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CC(=O)N5CCCC[C@@H]5C4)cnc23)C1
InChIInChI=1S/C30H35FN6O2/c1-18-10-19(12-20(32)11-18)23-7-8-33-15-27(23)35-30(39)24-5-6-26(31)25-13-22(14-34-29(24)25)36-16-21-4-2-3-9-37(21)28(38)17-36/h5-8,13-15,18-21H,2-4,9-12,16-17,32H2,1H3,(H,35,39)/t18-,19+,20-,21+/m0/s1
InChIKeyFIPABGKGOVLOFB-JSXRDJHFSA-N
XLogP4.45
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide (CID 126739109) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CC(=O)N5CCCC[C@@H]5C4)cnc23)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide?
The InChIKey is FIPABGKGOVLOFB-JSXRDJHFSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-18-10-19(12-20(32)11-18)23-7-8-33-15-27(23)35-30(39)24-5-6-26(31)25-13-22(14-34-29(24)25)36-16-21-4-2-3-9-37(21)28(38)17-36/h5-8,13-15,18-21H,2-4,9-12,16-17,32H2,1H3,(H,35,39)/t18-,19+,20-,21+/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(9aR)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-5-fluoroquinoline-8-carboxamide is sourced from PubChem (CID 126739109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).