N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide

C21H30N2O4 — CID 110613928

IUPACN-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide
SMILESCOc1cc2c(cc1OC)C1(CCCCC1)CN(C(=O)CCNC(C)=O)C2
InChIInChI=1S/C21H30N2O4/c1-15(24)22-10-7-20(25)23-13-16-11-18(26-2)19(27-3)12-17(16)21(14-23)8-5-4-6-9-21/h11-12H,4-10,13-14H2,1-3H3,(H,22,24)
InChIKeySERNOLBUAGMHMK-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.77
Rot. Bonds5

About N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide

N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide (PubChem CID 110613928) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide
PubChem CID110613928
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC NameN-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide
SMILESCOc1cc2c(cc1OC)C1(CCCCC1)CN(C(=O)CCNC(C)=O)C2
InChIInChI=1S/C21H30N2O4/c1-15(24)22-10-7-20(25)23-13-16-11-18(26-2)19(27-3)12-17(16)21(14-23)8-5-4-6-9-21/h11-12H,4-10,13-14H2,1-3H3,(H,22,24)
InChIKeySERNOLBUAGMHMK-UHFFFAOYSA-N
XLogP2.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide with MolForge

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Related Compounds

1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one
CID 110426050
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-morpholin-4-ylethanone
CID 1375870
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one
CID 110635748
(2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one
CID 7453280
5-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-carbonyl)-1H-pyridin-2-one
CID 110613933
(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-(oxolan-2-yl)methanone
CID 110428590
ethyl 6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carboxylate
CID 110635780
3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one
CID 30780574
6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]
CID 110619072
6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride
CID 44827817
(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)-(2-methoxyphenyl)methanone
CID 110635765
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide?
The IUPAC name of N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide (CID 110613928) is N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide is COc1cc2c(cc1OC)C1(CCCCC1)CN(C(=O)CCNC(C)=O)C2.
What is the InChIKey of N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide?
The InChIKey is SERNOLBUAGMHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(24)22-10-7-20(25)23-13-16-11-18(26-2)19(27-3)12-17(16)21(14-23)8-5-4-6-9-21/h11-12H,4-10,13-14H2,1-3H3,(H,22,24).
What are the key properties of N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide?
N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide has a molecular weight of 374.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide is sourced from PubChem (CID 110613928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).