benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate

C38H46N8O5 — CID 144668452

About benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate

benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate (PubChem CID 144668452) has the molecular formula C38H46N8O5 and a molecular weight of 694.84 g/mol. Its IUPAC name is benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
• PubChem CID: 144668452
• Molecular Formula: C38H46N8O5
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.36
• IUPAC Name: benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
• SMILES: C[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2nc3cc(N4CCNCC4)ccc3cc2NC(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C38H46N8O5/c1-25-18-28(41-37(49)51-38(2,3)4)23-46(22-25)33-12-13-40-21-32(33)43-35(47)34-31(44-36(48)50-24-26-8-6-5-7-9-26)19-27-10-11-29(20-30(27)42-34)45-16-14-39-15-17-45/h5-13,19-21,25,28,39H,14-18,22-24H2,1-4H3,(H,41,49)(H,43,47)(H,44,48)/t25-,28?/m1/s1
• InChIKey: SAWPCNVETNXFQF-RXVAYIKUSA-N
• XLogP: 5.78
• TPSA: 150.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate?

The IUPAC name of benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate (CID 144668452) is benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate?

The canonical SMILES for benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate is C[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2nc3cc(N4CCNCC4)ccc3cc2NC(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate?

The InChIKey is SAWPCNVETNXFQF-RXVAYIKUSA-N. The full InChI is InChI=1S/C38H46N8O5/c1-25-18-28(41-37(49)51-38(2,3)4)23-46(22-25)33-12-13-40-21-32(33)43-35(47)34-31(44-36(48)50-24-26-8-6-5-7-9-26)19-27-10-11-29(20-30(27)42-34)45-16-14-39-15-17-45/h5-13,19-21,25,28,39H,14-18,22-24H2,1-4H3,(H,41,49)(H,43,47)(H,44,48)/t25-,28?/m1/s1.

What are the key properties of benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate?

benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate has a molecular weight of 694.84 g/mol, XLogP of 5.78, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate is sourced from PubChem (CID 144668452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).