N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H28N4O3 — CID 86904589

IUPACN-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(C(=O)NC1CCC(O)CC1)C2
InChIInChI=1S/C23H28N4O3/c28-19-11-9-18(10-12-19)25-23(30)27-14-13-20-16(15-27)5-4-8-21(20)26-22(29)24-17-6-2-1-3-7-17/h1-8,18-19,28H,9-15H2,(H,25,30)(H2,24,26,29)
InChIKeyKGJDSAGWTXZDLZ-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.70
Rot. Bonds3

About N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 86904589) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID86904589
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(C(=O)NC1CCC(O)CC1)C2
InChIInChI=1S/C23H28N4O3/c28-19-11-9-18(10-12-19)25-23(30)27-14-13-20-16(15-27)5-4-8-21(20)26-22(29)24-17-6-2-1-3-7-17/h1-8,18-19,28H,9-15H2,(H,25,30)(H2,24,26,29)
InChIKeyKGJDSAGWTXZDLZ-UHFFFAOYSA-N
XLogP3.70
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904653
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 120792760
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 86904541
1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 119321630
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024527
1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154748334

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 86904589) is N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccccc1)Nc1cccc2c1CCN(C(=O)NC1CCC(O)CC1)C2.
What is the InChIKey of N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KGJDSAGWTXZDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-19-11-9-18(10-12-19)25-23(30)27-14-13-20-16(15-27)5-4-8-21(20)26-22(29)24-17-6-2-1-3-7-17/h1-8,18-19,28H,9-15H2,(H,25,30)(H2,24,26,29).
What are the key properties of N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.70, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 86904589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).