4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide

C22H30N2O3 — CID 109146916

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC1CCCO1)C1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H30N2O3/c25-21(23-14-20-6-3-13-27-20)17-7-9-18(10-8-17)22(26)24-12-11-16-4-1-2-5-19(16)15-24/h1-2,4-5,17-18,20H,3,6-15H2,(H,23,25)
InChIKeyNBLVDXWTUDYKRE-UHFFFAOYSA-N
MW370.49 g/mol
LogP2.67
Rot. Bonds4

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 109146916) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
PubChem CID109146916
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC1CCCO1)C1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H30N2O3/c25-21(23-14-20-6-3-13-27-20)17-7-9-18(10-8-17)22(26)24-12-11-16-4-1-2-5-19(16)15-24/h1-2,4-5,17-18,20H,3,6-15H2,(H,23,25)
InChIKeyNBLVDXWTUDYKRE-UHFFFAOYSA-N
XLogP2.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 51362040
4-(morpholine-4-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 109146739
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 109149020
8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 78331432
N-[[(2S)-oxolan-2-yl]methyl]-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 1082905
3,4-dihydro-1H-isoquinolin-2-yl-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]methanone
CID 109114824
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545573
ethyl 4-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexanecarbonyl]piperazine-1-carboxylate
CID 109146929
1-(2-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 17019005
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139279
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 109149043
N-(oxolan-2-ylmethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 18168423

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide (CID 109146916) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide is O=C(NCC1CCCO1)C1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is NBLVDXWTUDYKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c25-21(23-14-20-6-3-13-27-20)17-7-9-18(10-8-17)22(26)24-12-11-16-4-1-2-5-19(16)15-24/h1-2,4-5,17-18,20H,3,6-15H2,(H,23,25).
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 370.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 109146916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).