2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

C34H43N7O5 — CID 166672154

About 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 166672154) has the molecular formula C34H43N7O5 and a molecular weight of 629.76 g/mol. Its IUPAC name is 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 166672154
• Molecular Formula: C34H43N7O5
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.33
• IUPAC Name: 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• SMILES: O=C(NCC(O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1cc(NC2CCC2)nc(N2CCN(C(=O)C3CC3)CC2)c1
• InChI: InChI=1S/C34H43N7O5/c42-28(20-39-9-8-24-14-29(7-6-25(24)19-39)45-21-30-18-35-22-46-30)17-36-33(43)26-15-31(37-27-2-1-3-27)38-32(16-26)40-10-12-41(13-11-40)34(44)23-4-5-23/h6-7,14-16,18,22-23,27-28,42H,1-5,8-13,17,19-21H2,(H,36,43)(H,37,38)
• InChIKey: RNGDEQLNYMCQBT-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 136.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The IUPAC name of 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 166672154) is 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is O=C(NCC(O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1cc(NC2CCC2)nc(N2CCN(C(=O)C3CC3)CC2)c1.

What is the InChIKey of 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The InChIKey is RNGDEQLNYMCQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O5/c42-28(20-39-9-8-24-14-29(7-6-25(24)19-39)45-21-30-18-35-22-46-30)17-36-33(43)26-15-31(37-27-2-1-3-27)38-32(16-26)40-10-12-41(13-11-40)34(44)23-4-5-23/h6-7,14-16,18,22-23,27-28,42H,1-5,8-13,17,19-21H2,(H,36,43)(H,37,38).

What are the key properties of 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 629.76 g/mol, XLogP of 2.82, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 166672154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).