N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide

C30H39ClN6O4 — CID 159249996

About N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide

N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide (PubChem CID 159249996) has the molecular formula C30H39ClN6O4 and a molecular weight of 583.13 g/mol. Its IUPAC name is N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide
• PubChem CID: 159249996
• Molecular Formula: C30H39ClN6O4
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.27
• IUPAC Name: N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide
• SMILES: CCCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3c(ccc(OCc4cnco4)c3Cl)C2)cc(NC2CCC2)n1
• InChI: InChI=1S/C30H39ClN6O4/c1-3-10-36(2)28-13-21(12-27(35-28)34-22-5-4-6-22)30(39)33-14-23(38)17-37-11-9-25-20(16-37)7-8-26(29(25)31)40-18-24-15-32-19-41-24/h7-8,12-13,15,19,22-23,38H,3-6,9-11,14,16-18H2,1-2H3,(H,33,39)(H,34,35)/t23-/m0/s1
• InChIKey: ATBYVLGEVUYVBN-QHCPKHFHSA-N
• XLogP: 4.26
• TPSA: 115.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide (CID 159249996) is N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide is CCCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3c(ccc(OCc4cnco4)c3Cl)C2)cc(NC2CCC2)n1.

What is the InChIKey of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide?

The InChIKey is ATBYVLGEVUYVBN-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H39ClN6O4/c1-3-10-36(2)28-13-21(12-27(35-28)34-22-5-4-6-22)30(39)33-14-23(38)17-37-11-9-25-20(16-37)7-8-26(29(25)31)40-18-24-15-32-19-41-24/h7-8,12-13,15,19,22-23,38H,3-6,9-11,14,16-18H2,1-2H3,(H,33,39)(H,34,35)/t23-/m0/s1.

What are the key properties of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide?

N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide has a molecular weight of 583.13 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)-6-[methyl(propyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 159249996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).