16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane]

C24H23N5 — CID 1115490

IUPAC16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane]
SMILESc1ccc(Cc2nc3c(c4nnnn24)C2(CCCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C24H23N5/c1-3-9-17(10-4-1)15-20-25-22-19-12-6-5-11-18(19)16-24(13-7-2-8-14-24)21(22)23-26-27-28-29(20)23/h1,3-6,9-12H,2,7-8,13-16H2
InChIKeyZDVKNNNWSKBQMN-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.54
Rot. Bonds2

About 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane]

16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane] (PubChem CID 1115490) has the molecular formula C24H23N5 and a molecular weight of 381.48 g/mol. Its IUPAC name is 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane].

Molecular Properties

Compound Name16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane]
PubChem CID1115490
Molecular FormulaC24H23N5
Molecular Weight381.48 g/mol
Exact Mass381.20
IUPAC Name16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane]
SMILESc1ccc(Cc2nc3c(c4nnnn24)C2(CCCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C24H23N5/c1-3-9-17(10-4-1)15-20-25-22-19-12-6-5-11-18(19)16-24(13-7-2-8-14-24)21(22)23-26-27-28-29(20)23/h1,3-6,9-12H,2,7-8,13-16H2
InChIKeyZDVKNNNWSKBQMN-UHFFFAOYSA-N
XLogP4.54
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane] with MolForge

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Related Compounds

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
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one
CID 172643660
(14R)-14-phenylspiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-11-one
CID 1346293
3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 134122164
ethyl 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)acetate
CID 23762741
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
2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135450618
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 135403422
S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate
CID 23822547
2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135464578

Frequently Asked Questions

What is the IUPAC name of 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane]?
The IUPAC name of 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane] (CID 1115490) is 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane].
What is the SMILES notation for 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane]?
The canonical SMILES for 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane] is c1ccc(Cc2nc3c(c4nnnn24)C2(CCCCC2)Cc2ccccc2-3)cc1.
What is the InChIKey of 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane]?
The InChIKey is ZDVKNNNWSKBQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5/c1-3-9-17(10-4-1)15-20-25-22-19-12-6-5-11-18(19)16-24(13-7-2-8-14-24)21(22)23-26-27-28-29(20)23/h1,3-6,9-12H,2,7-8,13-16H2.
What are the key properties of 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane]?
16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane] has a molecular weight of 381.48 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-benzylspiro[12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,13,16-heptaene-9,1'-cyclohexane] is sourced from PubChem (CID 1115490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).