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

C29H34ClFN4O4 — CID 158451279

About (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-[(4-fluorocyclohexyl)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-[(4-fluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one (PubChem CID 158451279) has the molecular formula C29H34ClFN4O4 and a molecular weight of 557.07 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-[(4-fluorocyclohexyl)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-[(4-fluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one
• PubChem CID: 158451279
• Molecular Formula: C29H34ClFN4O4
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.23
• IUPAC Name: (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-[(4-fluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one
• SMILES: O=C(CC[C@H](O)CN1CCc2c(ccc(OCc3cnco3)c2Cl)C1)c1ccnc(NC2CCC(F)CC2)c1
• InChI: InChI=1S/C29H34ClFN4O4/c30-29-25-10-12-35(15-20(25)1-8-27(29)38-17-24-14-32-18-39-24)16-23(36)6-7-26(37)19-9-11-33-28(13-19)34-22-4-2-21(31)3-5-22/h1,8-9,11,13-14,18,21-23,36H,2-7,10,12,15-17H2,(H,33,34)/t21?,22?,23-/m0/s1
• InChIKey: BDYHSCPXTPOZLU-VNXZQDSDSA-N
• XLogP: 5.38
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(4-fluorocyclohexyl)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-[(4-fluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one (CID 158451279) is (4S)-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-[(4-fluorocyclohexyl)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-[(4-fluorocyclohexyl)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-[(4-fluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one is O=C(CC[C@H](O)CN1CCc2c(ccc(OCc3cnco3)c2Cl)C1)c1ccnc(NC2CCC(F)CC2)c1.

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

The InChIKey is BDYHSCPXTPOZLU-VNXZQDSDSA-N. The full InChI is InChI=1S/C29H34ClFN4O4/c30-29-25-10-12-35(15-20(25)1-8-27(29)38-17-24-14-32-18-39-24)16-23(36)6-7-26(37)19-9-11-33-28(13-19)34-22-4-2-21(31)3-5-22/h1,8-9,11,13-14,18,21-23,36H,2-7,10,12,15-17H2,(H,33,34)/t21?,22?,23-/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-[(4-fluorocyclohexyl)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-[(4-fluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one has a molecular weight of 557.07 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(4-fluorocyclohexyl)amino]-4-pyridinyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 158451279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).