N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide

C40H63ClN6O5 — CID 163892968

About N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide

N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide (PubChem CID 163892968) has the molecular formula C40H63ClN6O5 and a molecular weight of 743.43 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]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-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]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide
• PubChem CID: 163892968
• Molecular Formula: C40H63ClN6O5
• Molecular Weight: 743.43 g/mol
• Exact Mass: 742.45
• IUPAC Name: N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide
• SMILES: CN(C)CCOC1CC(C(=O)NC[C@H](O)CN2CCc3c(ccc(OCc4cnco4)c3Cl)C2)C2(CCCCCCCCCC2)C(NC2CCC2)N1
• InChI: InChI=1S/C40H63ClN6O5/c1-46(2)20-21-50-36-22-34(40(39(45-36)44-30-12-11-13-30)17-9-7-5-3-4-6-8-10-18-40)38(49)43-23-31(48)26-47-19-16-33-29(25-47)14-15-35(37(33)41)51-27-32-24-42-28-52-32/h14-15,24,28,30-31,34,36,39,44-45,48H,3-13,16-23,25-27H2,1-2H3,(H,43,49)/t31-,34?,36?,39?/m0/s1
• InChIKey: QDDVKDRVBDDCFV-GEIGPFLOSA-N
• XLogP: 5.63
• TPSA: 124.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.43
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-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]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide (CID 163892968) is N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-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]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-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]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide is CN(C)CCOC1CC(C(=O)NC[C@H](O)CN2CCc3c(ccc(OCc4cnco4)c3Cl)C2)C2(CCCCCCCCCC2)C(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]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide?

The InChIKey is QDDVKDRVBDDCFV-GEIGPFLOSA-N. The full InChI is InChI=1S/C40H63ClN6O5/c1-46(2)20-21-50-36-22-34(40(39(45-36)44-30-12-11-13-30)17-9-7-5-3-4-6-8-10-18-40)38(49)43-23-31(48)26-47-19-16-33-29(25-47)14-15-35(37(33)41)51-27-32-24-42-28-52-32/h14-15,24,28,30-31,34,36,39,44-45,48H,3-13,16-23,25-27H2,1-2H3,(H,43,49)/t31-,34?,36?,39?/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]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide?

N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide has a molecular weight of 743.43 g/mol, XLogP of 5.63, 14 rotatable bonds, 4 hydrogen bond donors, and 10 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]-1-(cyclobutylamino)-3-[2-(dimethylamino)ethoxy]-2-azaspiro[5.10]hexadecane-5-carboxamide is sourced from PubChem (CID 163892968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).