benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate

C32H45N3O4 — CID 67572760

IUPACbenzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate
SMILESCC(C)(C)N(CC(O)CCc1ccccc1)C(=O)C1(NC(=O)OCc2ccccc2)CC2CCCCC2CN1
InChIInChI=1S/C32H45N3O4/c1-31(2,3)35(22-28(36)19-18-24-12-6-4-7-13-24)29(37)32(20-26-16-10-11-17-27(26)21-33-32)34-30(38)39-23-25-14-8-5-9-15-25/h4-9,12-15,26-28,33,36H,10-11,16-23H2,1-3H3,(H,34,38)
InChIKeyBDPGNEAKMQCLLN-UHFFFAOYSA-N
MW535.73 g/mol
LogP5.03
Rot. Bonds9

About benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate

benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate (PubChem CID 67572760) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate
PubChem CID67572760
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Namebenzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate
SMILESCC(C)(C)N(CC(O)CCc1ccccc1)C(=O)C1(NC(=O)OCc2ccccc2)CC2CCCCC2CN1
InChIInChI=1S/C32H45N3O4/c1-31(2,3)35(22-28(36)19-18-24-12-6-4-7-13-24)29(37)32(20-26-16-10-11-17-27(26)21-33-32)34-30(38)39-23-25-14-8-5-9-15-25/h4-9,12-15,26-28,33,36H,10-11,16-23H2,1-3H3,(H,34,38)
InChIKeyBDPGNEAKMQCLLN-UHFFFAOYSA-N
XLogP5.03
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate
CID 57203325
benzyl N-[[(2R)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]carbamate
CID 54417700
tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate
CID 57317800
benzyl N-[1-(1-hydroxycyclohexyl)-3-phenylpropyl]carbamate
CID 14974102
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate
CID 10947212
benzyl N-(2-cyclohexyl-3-hydroxybutanoyl)carbamate
CID 174482515
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
tert-butyl-[(3R)-4-hydroxy-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 69440258
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate (CID 67572760) is benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate is CC(C)(C)N(CC(O)CCc1ccccc1)C(=O)C1(NC(=O)OCc2ccccc2)CC2CCCCC2CN1.
What is the InChIKey of benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate?
The InChIKey is BDPGNEAKMQCLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-31(2,3)35(22-28(36)19-18-24-12-6-4-7-13-24)29(37)32(20-26-16-10-11-17-27(26)21-33-32)34-30(38)39-23-25-14-8-5-9-15-25/h4-9,12-15,26-28,33,36H,10-11,16-23H2,1-3H3,(H,34,38).
What are the key properties of benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate?
benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate is sourced from PubChem (CID 67572760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).