(4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one

C31H40ClN5O5 — CID 159940039

About (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one

(4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one (PubChem CID 159940039) has the molecular formula C31H40ClN5O5 and a molecular weight of 598.14 g/mol. Its IUPAC name is (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one.

Molecular Properties

• Compound Name: (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one
• PubChem CID: 159940039
• Molecular Formula: C31H40ClN5O5
• Molecular Weight: 598.14 g/mol
• Exact Mass: 597.27
• IUPAC Name: (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one
• SMILES: COCCN(C)c1cc(C(=O)CC[C@H](O)CN2CCc3c(ccc(OCc4cnco4)c3Cl)C2)cc(NC2CCC2)n1
• InChI: InChI=1S/C31H40ClN5O5/c1-36(12-13-40-2)30-15-22(14-29(35-30)34-23-4-3-5-23)27(39)8-7-24(38)18-37-11-10-26-21(17-37)6-9-28(31(26)32)41-19-25-16-33-20-42-25/h6,9,14-16,20,23-24,38H,3-5,7-8,10-13,17-19H2,1-2H3,(H,34,35)/t24-/m0/s1
• InChIKey: OATJVGINMRWEBU-DEOSSOPVSA-N
• XLogP: 4.73
• TPSA: 113.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.14
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one?

The IUPAC name of (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one (CID 159940039) is (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one.

What is the SMILES notation for (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one?

The canonical SMILES for (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one is COCCN(C)c1cc(C(=O)CC[C@H](O)CN2CCc3c(ccc(OCc4cnco4)c3Cl)C2)cc(NC2CCC2)n1.

What is the InChIKey of (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one?

The InChIKey is OATJVGINMRWEBU-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H40ClN5O5/c1-36(12-13-40-2)30-15-22(14-29(35-30)34-23-4-3-5-23)27(39)8-7-24(38)18-37-11-10-26-21(17-37)6-9-28(31(26)32)41-19-25-16-33-20-42-25/h6,9,14-16,20,23-24,38H,3-5,7-8,10-13,17-19H2,1-2H3,(H,34,35)/t24-/m0/s1.

What are the key properties of (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one?

(4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one has a molecular weight of 598.14 g/mol, XLogP of 4.73, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(cyclobutylamino)-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 159940039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).