N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide

C37H45N5O4 — CID 58357941

IUPACN-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide
SMILESCOc1ccc(C[C@@H](NC(=O)C[C@@H]2Cc3ccccc3CN2)C(=O)N2CCC3(CC2)C(=O)N(C(C)C)CN3c2ccccc2)cc1
InChIInChI=1S/C37H45N5O4/c1-26(2)41-25-42(31-11-5-4-6-12-31)37(36(41)45)17-19-40(20-18-37)35(44)33(21-27-13-15-32(46-3)16-14-27)39-34(43)23-30-22-28-9-7-8-10-29(28)24-38-30/h4-16,26,30,33,38H,17-25H2,1-3H3,(H,39,43)/t30-,33+/m0/s1
InChIKeyWXDUYXXNYRQCTL-BZKUTMRRSA-N
MW623.80 g/mol
LogP3.90
Rot. Bonds9

About N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide

N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide (PubChem CID 58357941) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide
PubChem CID58357941
Molecular FormulaC37H45N5O4
Molecular Weight623.80 g/mol
Exact Mass623.35
IUPAC NameN-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide
SMILESCOc1ccc(C[C@@H](NC(=O)C[C@@H]2Cc3ccccc3CN2)C(=O)N2CCC3(CC2)C(=O)N(C(C)C)CN3c2ccccc2)cc1
InChIInChI=1S/C37H45N5O4/c1-26(2)41-25-42(31-11-5-4-6-12-31)37(36(41)45)17-19-40(20-18-37)35(44)33(21-27-13-15-32(46-3)16-14-27)39-34(43)23-30-22-28-9-7-8-10-29(28)24-38-30/h4-16,26,30,33,38H,17-25H2,1-3H3,(H,39,43)/t30-,33+/m0/s1
InChIKeyWXDUYXXNYRQCTL-BZKUTMRRSA-N
XLogP3.90
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide with MolForge

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Related Compounds

3-(1H-imidazol-5-yl)-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]propanamide
CID 76732489
N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 76732502
2-amino-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-3-(3-methylimidazol-4-yl)propanamide
CID 76732433
N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane
CID 143966300
N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58357906
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58357872
5-amino-N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pentanamide
CID 76732438
(3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 45254738
N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 76732463
N-[1-[3-[(3-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 76732447
N-[(2R)-1-[3-[(3-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58357911
tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 76732482

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide?
The IUPAC name of N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide (CID 58357941) is N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide.
What is the SMILES notation for N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide?
The canonical SMILES for N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide is COc1ccc(C[C@@H](NC(=O)C[C@@H]2Cc3ccccc3CN2)C(=O)N2CCC3(CC2)C(=O)N(C(C)C)CN3c2ccccc2)cc1.
What is the InChIKey of N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide?
The InChIKey is WXDUYXXNYRQCTL-BZKUTMRRSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-26(2)41-25-42(31-11-5-4-6-12-31)37(36(41)45)17-19-40(20-18-37)35(44)33(21-27-13-15-32(46-3)16-14-27)39-34(43)23-30-22-28-9-7-8-10-29(28)24-38-30/h4-16,26,30,33,38H,17-25H2,1-3H3,(H,39,43)/t30-,33+/m0/s1.
What are the key properties of N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide?
N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide has a molecular weight of 623.80 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide is sourced from PubChem (CID 58357941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).