7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide

C26H30N6O3 — CID 123701568

IUPAC7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide
SMILESCC1CC=Cc2c(NC(=O)C3C4(CCCC4)N=C(Nc4nc5ccccc5o4)NC3(C)C)noc21
InChIInChI=1S/C26H30N6O3/c1-15-9-8-10-16-19(15)35-32-21(16)28-22(33)20-25(2,3)30-23(31-26(20)13-6-7-14-26)29-24-27-17-11-4-5-12-18(17)34-24/h4-5,8,10-12,15,20H,6-7,9,13-14H2,1-3H3,(H,28,32,33)(H2,27,29,30,31)
InChIKeyNBYOHWBZGJLQOU-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.05
Rot. Bonds3

About 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide

7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide (PubChem CID 123701568) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide.

Molecular Properties

Compound Name7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide
PubChem CID123701568
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide
SMILESCC1CC=Cc2c(NC(=O)C3C4(CCCC4)N=C(Nc4nc5ccccc5o4)NC3(C)C)noc21
InChIInChI=1S/C26H30N6O3/c1-15-9-8-10-16-19(15)35-32-21(16)28-22(33)20-25(2,3)30-23(31-26(20)13-6-7-14-26)29-24-27-17-11-4-5-12-18(17)34-24/h4-5,8,10-12,15,20H,6-7,9,13-14H2,1-3H3,(H,28,32,33)(H2,27,29,30,31)
InChIKeyNBYOHWBZGJLQOU-UHFFFAOYSA-N
XLogP5.05
TPSA117.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
CID 44607600
N-(1-methylcyclobutyl)-1,3-benzoxazol-2-amine
CID 115765396
N-[(1-methylcyclohexyl)methyl]-1,3-benzoxazol-2-amine
CID 114095046
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926031
2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 4973038
N-[3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzoxazol-2-amine
CID 7642466
N-[3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzoxazol-2-amine
CID 11910406
2-(benzo[f][1,3]benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
CID 44623886
(4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide
CID 40929656
2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one
CID 4886849
N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795837
N-(1,3-benzoxazol-2-yl)-4-methoxycyclohexane-1-carboxamide
CID 112528197

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide?
The IUPAC name of 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide (CID 123701568) is 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide.
What is the SMILES notation for 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide?
The canonical SMILES for 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide is CC1CC=Cc2c(NC(=O)C3C4(CCCC4)N=C(Nc4nc5ccccc5o4)NC3(C)C)noc21.
What is the InChIKey of 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide?
The InChIKey is NBYOHWBZGJLQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-15-9-8-10-16-19(15)35-32-21(16)28-22(33)20-25(2,3)30-23(31-26(20)13-6-7-14-26)29-24-27-17-11-4-5-12-18(17)34-24/h4-5,8,10-12,15,20H,6-7,9,13-14H2,1-3H3,(H,28,32,33)(H2,27,29,30,31).
What are the key properties of 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide?
7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 5.05, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzoxazol-2-ylamino)-9,9-dimethyl-N-(7-methyl-6,7-dihydro-1,2-benzoxazol-3-yl)-6,8-diazaspiro[4.5]dec-6-ene-10-carboxamide is sourced from PubChem (CID 123701568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).