N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide

C₂₉H₃₆FN₇O₂ — CID 126739091

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide (PubChem CID 126739091) has the molecular formula C₂₉H₃₆FN₇O₂ and a molecular weight of 533.65 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide
• PubChem CID: 126739091
• Molecular Formula: C₂₉H₃₆FN₇O₂
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.29
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCN(C(=O)N(C)C)CC4)cnc23)C1
• InChI: InChI=1S/C29H36FN7O2/c1-18-12-19(14-20(31)13-18)22-6-7-32-17-26(22)34-28(38)23-4-5-25(30)24-15-21(16-33-27(23)24)36-8-10-37(11-9-36)29(39)35(2)3/h4-7,15-20H,8-14,31H2,1-3H3,(H,34,38)/t18-,19+,20-/m0/s1
• InChIKey: YWVSYCANADAYBP-ZCNNSNEGSA-N
• XLogP: 4.06
• TPSA: 107.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide (CID 126739091) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide.

What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCN(C(=O)N(C)C)CC4)cnc23)C1.

What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide?

The InChIKey is YWVSYCANADAYBP-ZCNNSNEGSA-N. The full InChI is InChI=1S/C29H36FN7O2/c1-18-12-19(14-20(31)13-18)22-6-7-32-17-26(22)34-28(38)23-4-5-25(30)24-15-21(16-33-27(23)24)36-8-10-37(11-9-36)29(39)35(2)3/h4-7,15-20H,8-14,31H2,1-3H3,(H,34,38)/t18-,19+,20-/m0/s1.

What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide?

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 4.06, 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-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide is sourced from PubChem (CID 126739091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126739091 — identifiers, structure, computed properties (public domain)

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