(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H26N2O3 — CID 30769303

IUPAC(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1CCC(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)CC1
InChIInChI=1S/C22H26N2O3/c1-15-8-10-18(11-9-15)23-21(25)19-13-16-5-2-3-6-17(16)14-24(19)22(26)20-7-4-12-27-20/h2-7,12,15,18-19H,8-11,13-14H2,1H3,(H,23,25)/t15?,18?,19-/m0/s1
InChIKeyWTOGJYLYOMYKTE-PPSBMQLTSA-N
MW366.46 g/mol
LogP3.54
Rot. Bonds3

About (3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 30769303) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID30769303
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1CCC(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)CC1
InChIInChI=1S/C22H26N2O3/c1-15-8-10-18(11-9-15)23-21(25)19-13-16-5-2-3-6-17(16)14-24(19)22(26)20-7-4-12-27-20/h2-7,12,15,18-19H,8-11,13-14H2,1H3,(H,23,25)/t15?,18?,19-/m0/s1
InChIKeyWTOGJYLYOMYKTE-PPSBMQLTSA-N
XLogP3.54
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55438051
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55992957
2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55567649
N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41114850
2-(furan-2-carbonyl)-N-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111433428
N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119407689
(3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 100617306
N-(2-amino-1-cyclopropylethyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119616217
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
(3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30659374
6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 119220280

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 30769303) is (3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC1CCC(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)CC1.
What is the InChIKey of (3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WTOGJYLYOMYKTE-PPSBMQLTSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-8-10-18(11-9-15)23-21(25)19-13-16-5-2-3-6-17(16)14-24(19)22(26)20-7-4-12-27-20/h2-7,12,15,18-19H,8-11,13-14H2,1H3,(H,23,25)/t15?,18?,19-/m0/s1.
What are the key properties of (3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 30769303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).