N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide

C26H31N3O4 — CID 167774854

IUPACN-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(C(=O)N(C)C)cc1)OCCO3
InChIInChI=1S/C26H31N3O4/c1-17-20-14-22-23(33-13-12-32-22)15-21(20)26(10-4-5-11-26)16-29(17)25(31)27-19-8-6-18(7-9-19)24(30)28(2)3/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,27,31)
InChIKeyCSHBGRNOLBGCHP-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.58
Rot. Bonds2

About N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide

N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide (PubChem CID 167774854) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide
PubChem CID167774854
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(C(=O)N(C)C)cc1)OCCO3
InChIInChI=1S/C26H31N3O4/c1-17-20-14-22-23(33-13-12-32-22)15-21(20)26(10-4-5-11-26)16-29(17)25(31)27-19-8-6-18(7-9-19)24(30)28(2)3/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,27,31)
InChIKeyCSHBGRNOLBGCHP-UHFFFAOYSA-N
XLogP4.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide with MolForge

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Related Compounds

cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
CID 51324675
(6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide
CID 96543330
(3-fluorophenyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
CID 16626302
(2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
CID 55520300
[(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride
CID 120619510
(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-morpholin-2-ylmethanone
CID 119699969
[(6S)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]-pyrazin-2-ylmethanone
CID 51476588
N-(2-fluorophenyl)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carbothioamide
CID 166199988
4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]benzamide
CID 75657754
1-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 55526599
N-(2,6-dimethylphenyl)-2-[(6R)-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl]acetamide
CID 40895435
N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide
CID 55678419

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide?
The IUPAC name of N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide (CID 167774854) is N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide.
What is the SMILES notation for N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide?
The canonical SMILES for N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide is CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(C(=O)N(C)C)cc1)OCCO3.
What is the InChIKey of N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide?
The InChIKey is CSHBGRNOLBGCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17-20-14-22-23(33-13-12-32-22)15-21(20)26(10-4-5-11-26)16-29(17)25(31)27-19-8-6-18(7-9-19)24(30)28(2)3/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,27,31).
What are the key properties of N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide?
N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylcarbamoyl)phenyl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide is sourced from PubChem (CID 167774854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).