12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one

C26H26N4O — CID 53301980

IUPAC12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one
SMILESCc1ccc2c(c1)-c1c(c(=O)n(Cc3ccccc3)c3nncn13)C1(CCCCC1)C2
InChIInChI=1S/C26H26N4O/c1-18-10-11-20-15-26(12-6-3-7-13-26)22-23(21(20)14-18)30-17-27-28-25(30)29(24(22)31)16-19-8-4-2-5-9-19/h2,4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1H3
InChIKeyNDEQGUREBBENFO-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.67
Rot. Bonds2

About 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one

12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one (PubChem CID 53301980) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one.

Molecular Properties

Compound Name12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one
PubChem CID53301980
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one
SMILESCc1ccc2c(c1)-c1c(c(=O)n(Cc3ccccc3)c3nncn13)C1(CCCCC1)C2
InChIInChI=1S/C26H26N4O/c1-18-10-11-20-15-26(12-6-3-7-13-26)22-23(21(20)14-18)30-17-27-28-25(30)29(24(22)31)16-19-8-4-2-5-9-19/h2,4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1H3
InChIKeyNDEQGUREBBENFO-UHFFFAOYSA-N
XLogP4.67
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one with MolForge

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Related Compounds

12-benzyl-4-fluorospiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one
CID 53301955
12-benzylspiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-11-one
CID 650929
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
1-benzyl-3-(furan-2-ylmethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2,4-dione
CID 139074486
2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135522146
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one
CID 1385674
3-[(4-methoxyphenyl)methyl]-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 5125777
1'-benzyl-5-methylspiro[3H-indene-2,4'-piperidine]-1-one
CID 146485816
9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135457075
4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one
CID 23853342

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one?
The IUPAC name of 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one (CID 53301980) is 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one.
What is the SMILES notation for 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one?
The canonical SMILES for 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one is Cc1ccc2c(c1)-c1c(c(=O)n(Cc3ccccc3)c3nncn13)C1(CCCCC1)C2.
What is the InChIKey of 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one?
The InChIKey is NDEQGUREBBENFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-18-10-11-20-15-26(12-6-3-7-13-26)22-23(21(20)14-18)30-17-27-28-25(30)29(24(22)31)16-19-8-4-2-5-9-19/h2,4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1H3.
What are the key properties of 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one?
12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one has a molecular weight of 410.52 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one is sourced from PubChem (CID 53301980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).