2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

C27H27N5O2 — CID 155207740

IUPAC2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILESCOc1ccc(CN2C(=O)c3cccc4c(Cc5cnn(C6CCNCC6)c5)cnc2c34)cc1
InChIInChI=1S/C27H27N5O2/c1-34-22-7-5-18(6-8-22)16-31-26-25-23(3-2-4-24(25)27(31)33)20(15-29-26)13-19-14-30-32(17-19)21-9-11-28-12-10-21/h2-8,14-15,17,21,28H,9-13,16H2,1H3
InChIKeyKWBLSDHPSSTPDZ-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.12
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (PubChem CID 155207740) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
PubChem CID155207740
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILESCOc1ccc(CN2C(=O)c3cccc4c(Cc5cnn(C6CCNCC6)c5)cnc2c34)cc1
InChIInChI=1S/C27H27N5O2/c1-34-22-7-5-18(6-8-22)16-31-26-25-23(3-2-4-24(25)27(31)33)20(15-29-26)13-19-14-30-32(17-19)21-9-11-28-12-10-21/h2-8,14-15,17,21,28H,9-13,16H2,1H3
InChIKeyKWBLSDHPSSTPDZ-UHFFFAOYSA-N
XLogP4.12
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one with MolForge

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Related Compounds

1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one
CID 167187584
9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 163259541
3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194509
6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde
CID 175762788
6-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194845
1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 170012046
5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid
CID 168966645
3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 164836538
6-[[1-[1-(1-cyclopropylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
CID 155194450
1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one
CID 177305799
7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
CID 159967461
tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167599224

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (CID 155207740) is 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is COc1ccc(CN2C(=O)c3cccc4c(Cc5cnn(C6CCNCC6)c5)cnc2c34)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The InChIKey is KWBLSDHPSSTPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-34-22-7-5-18(6-8-22)16-31-26-25-23(3-2-4-24(25)27(31)33)20(15-29-26)13-19-14-30-32(17-19)21-9-11-28-12-10-21/h2-8,14-15,17,21,28H,9-13,16H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one has a molecular weight of 453.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is sourced from PubChem (CID 155207740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).