pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate

C26H37N3O3 — CID 155138263

IUPACpentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate
SMILESCCCCCOC(=O)Nc1ccc([C@@H]2N[C@@H](NCCCC)Cc3cc(OC)ccc32)cc1
InChIInChI=1S/C26H37N3O3/c1-4-6-8-16-32-26(30)28-21-11-9-19(10-12-21)25-23-14-13-22(31-3)17-20(23)18-24(29-25)27-15-7-5-2/h9-14,17,24-25,27,29H,4-8,15-16,18H2,1-3H3,(H,28,30)/t24-,25+/m1/s1
InChIKeyDLBOOIHRWOXNCN-RPBOFIJWSA-N
MW439.60 g/mol
LogP5.38
Rot. Bonds11

About pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate

pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate (PubChem CID 155138263) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Namepentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate
PubChem CID155138263
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Namepentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate
SMILESCCCCCOC(=O)Nc1ccc([C@@H]2N[C@@H](NCCCC)Cc3cc(OC)ccc32)cc1
InChIInChI=1S/C26H37N3O3/c1-4-6-8-16-32-26(30)28-21-11-9-19(10-12-21)25-23-14-13-22(31-3)17-20(23)18-24(29-25)27-15-7-5-2/h9-14,17,24-25,27,29H,4-8,15-16,18H2,1-3H3,(H,28,30)/t24-,25+/m1/s1
InChIKeyDLBOOIHRWOXNCN-RPBOFIJWSA-N
XLogP5.38
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate with MolForge

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Related Compounds

hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 155125158
hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
CID 69215599
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide
CID 155125142
dodecyl N-phenylcarbamate
CID 521818
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
butyl N-(3-chloro-4-methoxyphenyl)carbamate
CID 19174402

Frequently Asked Questions

What is the IUPAC name of pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate?
The IUPAC name of pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate (CID 155138263) is pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate.
What is the SMILES notation for pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate?
The canonical SMILES for pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate is CCCCCOC(=O)Nc1ccc([C@@H]2N[C@@H](NCCCC)Cc3cc(OC)ccc32)cc1.
What is the InChIKey of pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate?
The InChIKey is DLBOOIHRWOXNCN-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-4-6-8-16-32-26(30)28-21-11-9-19(10-12-21)25-23-14-13-22(31-3)17-20(23)18-24(29-25)27-15-7-5-2/h9-14,17,24-25,27,29H,4-8,15-16,18H2,1-3H3,(H,28,30)/t24-,25+/m1/s1.
What are the key properties of pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate?
pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate has a molecular weight of 439.60 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[4-[(1S,3R)-3-(butylamino)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]carbamate is sourced from PubChem (CID 155138263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).