N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide

C22H33N3O — CID 146025768

IUPACN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3ccccc3C2)CC1)N1CCCC1
InChIInChI=1S/C22H33N3O/c26-22(25-13-3-4-14-25)23-21-9-7-18(8-10-21)11-15-24-16-12-19-5-1-2-6-20(19)17-24/h1-2,5-6,18,21H,3-4,7-17H2,(H,23,26)
InChIKeyHTLXYBUCLBSMJZ-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.80
Rot. Bonds4

About N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide

N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 146025768) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID146025768
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC NameN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3ccccc3C2)CC1)N1CCCC1
InChIInChI=1S/C22H33N3O/c26-22(25-13-3-4-14-25)23-21-9-7-18(8-10-21)11-15-24-16-12-19-5-1-2-6-20(19)17-24/h1-2,5-6,18,21H,3-4,7-17H2,(H,23,26)
InChIKeyHTLXYBUCLBSMJZ-UHFFFAOYSA-N
XLogP3.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-Butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
CID 2900185
1-Cyclohexyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 4079580
1,1-diethyl-3-[(2R,4R,7R)-6-methyl-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-yl]urea
CID 44275766
3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025779
N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3255338
4-Phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 4310916
(1R)-1-[4-(trifluoromethyl)phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42634918
(2S)-2-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboxamide
CID 52641321
(1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536331
(R)-1-(4-(trifluoromethyl)phenyl)-N-((S)-1,1,1-trifluoropropan-2-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 59536364
5-(1-(3-cyclopentenylbenzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one (5e)
CID 131635609
1,1-Dimethyl-4-(2-oxo-4,4-diphenyl-imidazolidin-1-yl)-piperidinium
CID 16125257

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide (CID 146025768) is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide is O=C(NC1CCC(CCN2CCc3ccccc3C2)CC1)N1CCCC1.
What is the InChIKey of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is HTLXYBUCLBSMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c26-22(25-13-3-4-14-25)23-21-9-7-18(8-10-21)11-15-24-16-12-19-5-1-2-6-20(19)17-24/h1-2,5-6,18,21H,3-4,7-17H2,(H,23,26).
What are the key properties of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide?
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 355.53 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 146025768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).