cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate

C23H32N2O4 — CID 58707781

IUPACcyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)OC2CCCC2)ccc1C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C23H32N2O4/c1-28-21-14-18(24-23(27)29-19-8-4-5-9-19)10-11-20(21)22(26)25-13-12-16-6-2-3-7-17(16)15-25/h10-11,14,16-17,19H,2-9,12-13,15H2,1H3,(H,24,27)/t16-,17+/m1/s1
InChIKeyUTICRCKBQDYQQC-SJORKVTESA-N
MW400.52 g/mol
LogP4.84
Rot. Bonds4

About cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate

cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate (PubChem CID 58707781) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate
PubChem CID58707781
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Namecyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)OC2CCCC2)ccc1C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C23H32N2O4/c1-28-21-14-18(24-23(27)29-19-8-4-5-9-19)10-11-20(21)22(26)25-13-12-16-6-2-3-7-17(16)15-25/h10-11,14,16-17,19H,2-9,12-13,15H2,1H3,(H,24,27)/t16-,17+/m1/s1
InChIKeyUTICRCKBQDYQQC-SJORKVTESA-N
XLogP4.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
CID 58707598
1-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-(3-methoxyphenyl)urea
CID 142925279
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 58707801
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
CID 58707774
(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
CID 58707724
ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate
CID 142925051
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide
CID 58707648
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea
CID 58707624
methyl 4-(cyclohexyloxycarbonylamino)-2-hydroxybenzoate
CID 139715310
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58707689

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate?
The IUPAC name of cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate (CID 58707781) is cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate.
What is the SMILES notation for cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate?
The canonical SMILES for cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate is COc1cc(NC(=O)OC2CCCC2)ccc1C(=O)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate?
The InChIKey is UTICRCKBQDYQQC-SJORKVTESA-N. The full InChI is InChI=1S/C23H32N2O4/c1-28-21-14-18(24-23(27)29-19-8-4-5-9-19)10-11-20(21)22(26)25-13-12-16-6-2-3-7-17(16)15-25/h10-11,14,16-17,19H,2-9,12-13,15H2,1H3,(H,24,27)/t16-,17+/m1/s1.
What are the key properties of cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate?
cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate is sourced from PubChem (CID 58707781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).