2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile

C29H24ClN5O2 — CID 163363110

IUPAC2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(c2nc3c(cnc4[nH]cc(C(=O)c5ccc(Oc6ccccc6)cc5Cl)c43)[nH]2)CC1
InChIInChI=1S/C29H24ClN5O2/c30-23-14-20(37-19-4-2-1-3-5-19)10-11-21(23)27(36)22-15-32-29-25(22)26-24(16-33-29)34-28(35-26)18-8-6-17(7-9-18)12-13-31/h1-5,10-11,14-18H,6-9,12H2,(H,32,33)(H,34,35)
InChIKeyTUZYDFWXCDRYAG-UHFFFAOYSA-N
MW510.00 g/mol
LogP7.30
Rot. Bonds6

About 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile

2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile (PubChem CID 163363110) has the molecular formula C29H24ClN5O2 and a molecular weight of 510.00 g/mol. Its IUPAC name is 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile
PubChem CID163363110
Molecular FormulaC29H24ClN5O2
Molecular Weight510.00 g/mol
Exact Mass509.16
IUPAC Name2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(c2nc3c(cnc4[nH]cc(C(=O)c5ccc(Oc6ccccc6)cc5Cl)c43)[nH]2)CC1
InChIInChI=1S/C29H24ClN5O2/c30-23-14-20(37-19-4-2-1-3-5-19)10-11-21(23)27(36)22-15-32-29-25(22)26-24(16-33-29)34-28(35-26)18-8-6-17(7-9-18)12-13-31/h1-5,10-11,14-18H,6-9,12H2,(H,32,33)(H,34,35)
InChIKeyTUZYDFWXCDRYAG-UHFFFAOYSA-N
XLogP7.30
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile with MolForge

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Related Compounds

3-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexane-1-carbonitrile
CID 163363137
(2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
CID 163363103
(2-chloro-4-phenoxyphenyl)-[4-[(2S)-1-hydroxypropan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
CID 163363104
4-[12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexan-1-ol
CID 163363135
[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 170669786
(1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile
CID 170082071
(2-chloro-4-phenoxyphenyl)-[4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669826
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870
(2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669769
2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde
CID 170083235
4-[[3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxamide
CID 170669843
2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile
CID 163362976

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile (CID 163363110) is 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile is N#CCC1CCC(c2nc3c(cnc4[nH]cc(C(=O)c5ccc(Oc6ccccc6)cc5Cl)c43)[nH]2)CC1.
What is the InChIKey of 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile?
The InChIKey is TUZYDFWXCDRYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O2/c30-23-14-20(37-19-4-2-1-3-5-19)10-11-21(23)27(36)22-15-32-29-25(22)26-24(16-33-29)34-28(35-26)18-8-6-17(7-9-18)12-13-31/h1-5,10-11,14-18H,6-9,12H2,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile?
2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile has a molecular weight of 510.00 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 163363110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).