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

C29H36FN7O2 — CID 126739091

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCN(C(=O)N(C)C)CC4)cnc23)C1
InChIInChI=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
InChIKeyYWVSYCANADAYBP-ZCNNSNEGSA-N
MW533.65 g/mol
LogP4.06
Rot. Bonds4

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 NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide
PubChem CID126739091
Molecular FormulaC29H36FN7O2
Molecular Weight533.65 g/mol
Exact Mass533.29
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)piperazin-1-yl]-5-fluoroquinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCN(C(=O)N(C)C)CC4)cnc23)C1
InChIInChI=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
InChIKeyYWVSYCANADAYBP-ZCNNSNEGSA-N
XLogP4.06
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[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).