N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C35H48N8O3 — CID 71189585

About N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 71189585) has the molecular formula C35H48N8O3 and a molecular weight of 628.82 g/mol. Its IUPAC name is N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• PubChem CID: 71189585
• Molecular Formula: C35H48N8O3
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.38
• IUPAC Name: N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• SMILES: CCN(CCC(C)N1CCCCC1)C(=O)[C@@H](Cc1ccc2[nH]ncc2c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C35H48N8O3/c1-3-40(18-13-25(2)41-16-7-4-8-17-41)33(44)32(22-26-11-12-31-28(21-26)23-36-39-31)38-34(45)42-19-14-29(15-20-42)43-24-27-9-5-6-10-30(27)37-35(43)46/h5-6,9-12,21,23,25,29,32H,3-4,7-8,13-20,22,24H2,1-2H3,(H,36,39)(H,37,46)(H,38,45)/t25?,32-/m1/s1
• InChIKey: MEUKCNFNJMFMTR-YNKGCYCKSA-N
• XLogP: 4.81
• TPSA: 116.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 71189585) is N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is CCN(CCC(C)N1CCCCC1)C(=O)[C@@H](Cc1ccc2[nH]ncc2c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.

What is the InChIKey of N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The InChIKey is MEUKCNFNJMFMTR-YNKGCYCKSA-N. The full InChI is InChI=1S/C35H48N8O3/c1-3-40(18-13-25(2)41-16-7-4-8-17-41)33(44)32(22-26-11-12-31-28(21-26)23-36-39-31)38-34(45)42-19-14-29(15-20-42)43-24-27-9-5-6-10-30(27)37-35(43)46/h5-6,9-12,21,23,25,29,32H,3-4,7-8,13-20,22,24H2,1-2H3,(H,36,39)(H,37,46)(H,38,45)/t25?,32-/m1/s1.

What are the key properties of N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 628.82 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[ethyl(3-piperidin-1-ylbutyl)amino]-3-(1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 71189585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).