[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

C35H42N10O5 — CID 90279559

About [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid (PubChem CID 90279559) has the molecular formula C35H42N10O5 and a molecular weight of 682.79 g/mol. Its IUPAC name is [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
• PubChem CID: 90279559
• Molecular Formula: C35H42N10O5
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.33
• IUPAC Name: [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
• SMILES: C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4=CCN(C)CC4)ccc3cc2NC(=O)O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1n1ccnn1
• InChI: InChI=1S/C35H42N10O5/c1-21-19-44(20-28(31(21)45-15-12-37-42-45)41-34(49)50-35(2,3)4)29-8-11-36-18-27(29)39-32(46)30-26(40-33(47)48)17-24-7-6-23(16-25(24)38-30)22-9-13-43(5)14-10-22/h6-9,11-12,15-18,21,28,31,40H,10,13-14,19-20H2,1-5H3,(H,39,46)(H,41,49)(H,47,48)/t21-,28+,31-/m0/s1
• InChIKey: APSAMIZJOYFLGM-ZIAMZLRXSA-N
• XLogP: 4.87
• TPSA: 179.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?

The IUPAC name of [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid (CID 90279559) is [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid.

What is the SMILES notation for [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?

The canonical SMILES for [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid is C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4=CCN(C)CC4)ccc3cc2NC(=O)O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1n1ccnn1.

What is the InChIKey of [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?

The InChIKey is APSAMIZJOYFLGM-ZIAMZLRXSA-N. The full InChI is InChI=1S/C35H42N10O5/c1-21-19-44(20-28(31(21)45-15-12-37-42-45)41-34(49)50-35(2,3)4)29-8-11-36-18-27(29)39-32(46)30-26(40-33(47)48)17-24-7-6-23(16-25(24)38-30)22-9-13-43(5)14-10-22/h6-9,11-12,15-18,21,28,31,40H,10,13-14,19-20H2,1-5H3,(H,39,46)(H,41,49)(H,47,48)/t21-,28+,31-/m0/s1.

What are the key properties of [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?

[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid has a molecular weight of 682.79 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid is sourced from PubChem (CID 90279559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).