N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide

C29H36ClN7O5 — CID 162458443

About N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide

N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide (PubChem CID 162458443) has the molecular formula C29H36ClN7O5 and a molecular weight of 598.10 g/mol. Its IUPAC name is N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide
• PubChem CID: 162458443
• Molecular Formula: C29H36ClN7O5
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.25
• IUPAC Name: N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide
• SMILES: O=C(NCC(O)CN1CCc2c(ccc(OCc3cnco3)c2Cl)C1)c1cc(NC2COC2)nc(N2CCCCC2)n1
• InChI: InChI=1S/C29H36ClN7O5/c30-27-23-6-9-36(13-19(23)4-5-25(27)41-17-22-12-31-18-42-22)14-21(38)11-32-28(39)24-10-26(33-20-15-40-16-20)35-29(34-24)37-7-2-1-3-8-37/h4-5,10,12,18,20-21,38H,1-3,6-9,11,13-17H2,(H,32,39)(H,33,34,35)
• InChIKey: OLXBFPMNHGKUIJ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 138.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide?

The IUPAC name of N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide (CID 162458443) is N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide?

The canonical SMILES for N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide is O=C(NCC(O)CN1CCc2c(ccc(OCc3cnco3)c2Cl)C1)c1cc(NC2COC2)nc(N2CCCCC2)n1.

What is the InChIKey of N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide?

The InChIKey is OLXBFPMNHGKUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O5/c30-27-23-6-9-36(13-19(23)4-5-25(27)41-17-22-12-31-18-42-22)14-21(38)11-32-28(39)24-10-26(33-20-15-40-16-20)35-29(34-24)37-7-2-1-3-8-37/h4-5,10,12,18,20-21,38H,1-3,6-9,11,13-17H2,(H,32,39)(H,33,34,35).

What are the key properties of N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide?

N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 598.10 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-piperidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 162458443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).