N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide

C30H33N7O3 — CID 118646870

About N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide (PubChem CID 118646870) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide
• PubChem CID: 118646870
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide
• SMILES: C[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(-c4ccc(N5CCOCC5)nc4)cc3n2)C[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C30H33N7O3/c1-19-17-37(18-23(31)29(19)38)27-8-9-32-16-26(27)35-30(39)24-6-4-20-2-3-21(14-25(20)34-24)22-5-7-28(33-15-22)36-10-12-40-13-11-36/h2-9,14-16,19,23,29,38H,10-13,17-18,31H2,1H3,(H,35,39)/t19-,23+,29+/m0/s1
• InChIKey: OMJRTXTYCJQPFF-VNHZXFAYSA-N
• XLogP: 2.92
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide?

The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide (CID 118646870) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide.

What is the SMILES notation for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide?

The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(-c4ccc(N5CCOCC5)nc4)cc3n2)C[C@@H](N)[C@@H]1O.

What is the InChIKey of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide?

The InChIKey is OMJRTXTYCJQPFF-VNHZXFAYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-19-17-37(18-23(31)29(19)38)27-8-9-32-16-26(27)35-30(39)24-6-4-20-2-3-21(14-25(20)34-24)22-5-7-28(33-15-22)36-10-12-40-13-11-36/h2-9,14-16,19,23,29,38H,10-13,17-18,31H2,1H3,(H,35,39)/t19-,23+,29+/m0/s1.

What are the key properties of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide?

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(6-morpholin-4-yl-3-pyridinyl)quinoline-2-carboxamide is sourced from PubChem (CID 118646870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).