N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide

C27H33N5O — CID 126739018

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide (PubChem CID 126739018) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide
• PubChem CID: 126739018
• Molecular Formula: C27H33N5O
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.27
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2cccc3cc(N4CCC[C@H]4C)cnc23)C1
• InChI: InChI=1S/C27H33N5O/c1-17-11-20(13-21(28)12-17)23-8-9-29-16-25(23)31-27(33)24-7-3-6-19-14-22(15-30-26(19)24)32-10-4-5-18(32)2/h3,6-9,14-18,20-21H,4-5,10-13,28H2,1-2H3,(H,31,33)/t17-,18+,20+,21-/m0/s1
• InChIKey: BQMTYMRMFIONOP-ZSXPUABSSA-N
• XLogP: 5.10
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide (CID 126739018) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide.

What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2cccc3cc(N4CCC[C@H]4C)cnc23)C1.

What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide?

The InChIKey is BQMTYMRMFIONOP-ZSXPUABSSA-N. The full InChI is InChI=1S/C27H33N5O/c1-17-11-20(13-21(28)12-17)23-8-9-29-16-25(23)31-27(33)24-7-3-6-19-14-22(15-30-26(19)24)32-10-4-5-18(32)2/h3,6-9,14-18,20-21H,4-5,10-13,28H2,1-2H3,(H,31,33)/t17-,18+,20+,21-/m0/s1.

What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide?

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[(2R)-2-methylpyrrolidin-1-yl]quinoline-8-carboxamide is sourced from PubChem (CID 126739018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).