2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile

C32H35N9O2 — CID 162432595

IUPAC2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile
SMILESCn1ncc2cc(-c3c(-c4cnn(CC(C)(C)O)c4)[nH]c4ncc5c(c34)n(C3CCC(CC#N)CC3)c(=O)n5C)ccc21
InChIInChI=1S/C32H35N9O2/c1-32(2,43)18-40-17-22(15-36-40)28-26(20-7-10-24-21(13-20)14-35-39(24)4)27-29-25(16-34-30(27)37-28)38(3)31(42)41(29)23-8-5-19(6-9-23)11-12-33/h7,10,13-17,19,23,43H,5-6,8-9,11,18H2,1-4H3,(H,34,37)
InChIKeyFTODBJAAPHDCDU-UHFFFAOYSA-N
MW577.69 g/mol
LogP5.05
Rot. Bonds6

About 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile

2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile (PubChem CID 162432595) has the molecular formula C32H35N9O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile
PubChem CID162432595
Molecular FormulaC32H35N9O2
Molecular Weight577.69 g/mol
Exact Mass577.29
IUPAC Name2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile
SMILESCn1ncc2cc(-c3c(-c4cnn(CC(C)(C)O)c4)[nH]c4ncc5c(c34)n(C3CCC(CC#N)CC3)c(=O)n5C)ccc21
InChIInChI=1S/C32H35N9O2/c1-32(2,43)18-40-17-22(15-36-40)28-26(20-7-10-24-21(13-20)14-35-39(24)4)27-29-25(16-34-30(27)37-28)38(3)31(42)41(29)23-8-5-19(6-9-23)11-12-33/h7,10,13-17,19,23,43H,5-6,8-9,11,18H2,1-4H3,(H,34,37)
InChIKeyFTODBJAAPHDCDU-UHFFFAOYSA-N
XLogP5.05
TPSA135.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile with MolForge

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Related Compounds

2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile
CID 164780507
20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one
CID 166923497
3-cyclopentyl-11-[3-fluoro-1-(trihydroxymethyl)pyrazol-4-yl]-5-methyl-12-(1-propan-2-ylindazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 169191538
11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 162432508
2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid
CID 175777189
N-[4-[3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]-2-hydroxyacetamide
CID 177039286
methyl N-[(1R,3R)-3-[12-[1-(2,2-difluoroethyl)indazol-5-yl]-11-[3-fluoro-1-(trideuteriomethyl)pyrazol-4-yl]-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 169066334
2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid
CID 175777165
N-methyl-N-[4-(methylamino)-3-(1-methylindazol-5-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide
CID 162432455
3-cyclopentyl-12-[4-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 177039502
methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate
CID 177039242
3-cyclopentyl-5-methyl-12-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-11-pyridin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 167085382

Frequently Asked Questions

What is the IUPAC name of 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile (CID 162432595) is 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile is Cn1ncc2cc(-c3c(-c4cnn(CC(C)(C)O)c4)[nH]c4ncc5c(c34)n(C3CCC(CC#N)CC3)c(=O)n5C)ccc21.
What is the InChIKey of 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile?
The InChIKey is FTODBJAAPHDCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O2/c1-32(2,43)18-40-17-22(15-36-40)28-26(20-7-10-24-21(13-20)14-35-39(24)4)27-29-25(16-34-30(27)37-28)38(3)31(42)41(29)23-8-5-19(6-9-23)11-12-33/h7,10,13-17,19,23,43H,5-6,8-9,11,18H2,1-4H3,(H,34,37).
What are the key properties of 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile?
2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 577.69 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 162432595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).