N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide

C38H57N5O4 — CID 166683586

IUPACN-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide
SMILESCc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)C1CC(NC3CC4(CC4)C3)NCC13CCCCCCCCC3)C2
InChIInChI=1S/C38H57N5O4/c1-27-32-11-16-43(22-28(32)9-10-34(27)46-24-31-21-39-26-47-31)23-30(44)20-40-36(45)33-17-35(42-29-18-37(19-29)14-15-37)41-25-38(33)12-7-5-3-2-4-6-8-13-38/h9-10,21,26,29-30,33,35,41-42,44H,2-8,11-20,22-25H2,1H3,(H,40,45)/t30-,33?,35?/m0/s1
InChIKeyQKWICPVZOXHWPW-PGXGWNJZSA-N
MW647.91 g/mol
LogP5.38
Rot. Bonds10

About N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide (PubChem CID 166683586) has the molecular formula C38H57N5O4 and a molecular weight of 647.91 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide
PubChem CID166683586
Molecular FormulaC38H57N5O4
Molecular Weight647.91 g/mol
Exact Mass647.44
IUPAC NameN-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide
SMILESCc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)C1CC(NC3CC4(CC4)C3)NCC13CCCCCCCCC3)C2
InChIInChI=1S/C38H57N5O4/c1-27-32-11-16-43(22-28(32)9-10-34(27)46-24-31-21-39-26-47-31)23-30(44)20-40-36(45)33-17-35(42-29-18-37(19-29)14-15-37)41-25-38(33)12-7-5-3-2-4-6-8-13-38/h9-10,21,26,29-30,33,35,41-42,44H,2-8,11-20,22-25H2,1H3,(H,40,45)/t30-,33?,35?/m0/s1
InChIKeyQKWICPVZOXHWPW-PGXGWNJZSA-N
XLogP5.38
TPSA111.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.91
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide (CID 166683586) is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide is Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)C1CC(NC3CC4(CC4)C3)NCC13CCCCCCCCC3)C2.
What is the InChIKey of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide?
The InChIKey is QKWICPVZOXHWPW-PGXGWNJZSA-N. The full InChI is InChI=1S/C38H57N5O4/c1-27-32-11-16-43(22-28(32)9-10-34(27)46-24-31-21-39-26-47-31)23-30(44)20-40-36(45)33-17-35(42-29-18-37(19-29)14-15-37)41-25-38(33)12-7-5-3-2-4-6-8-13-38/h9-10,21,26,29-30,33,35,41-42,44H,2-8,11-20,22-25H2,1H3,(H,40,45)/t30-,33?,35?/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide?
N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide has a molecular weight of 647.91 g/mol, XLogP of 5.38, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(spiro[2.3]hexan-5-ylamino)-2-azaspiro[5.9]pentadecane-5-carboxamide is sourced from PubChem (CID 166683586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).