[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

C24H27N5O2 — CID 42452093

IUPAC[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC(CO)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C24H27N5O2/c1-16-21(23(31)28-11-9-17(15-30)10-12-28)14-26-29(16)24-25-13-19-7-4-6-18-5-2-3-8-20(18)22(19)27-24/h2-3,5,8,13-14,17,30H,4,6-7,9-12,15H2,1H3
InChIKeyMZSIRHKARPNDMM-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.97
Rot. Bonds3

About [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 42452093) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID42452093
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC(CO)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C24H27N5O2/c1-16-21(23(31)28-11-9-17(15-30)10-12-28)14-26-29(16)24-25-13-19-7-4-6-18-5-2-3-8-20(18)22(19)27-24/h2-3,5,8,13-14,17,30H,4,6-7,9-12,15H2,1H3
InChIKeyMZSIRHKARPNDMM-UHFFFAOYSA-N
XLogP2.97
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 26361627
[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42378655
[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone
CID 26350679
(3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 26363333
[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone
CID 42441952
[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42274068
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2R)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide
CID 26353014
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide
CID 26353012
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide
CID 45243476
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
CID 26275723
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(3-methoxyphenyl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 42323991
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
CID 45179791

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 42452093) is [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is Cc1c(C(=O)N2CCC(CO)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2.
What is the InChIKey of [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is MZSIRHKARPNDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-21(23(31)28-11-9-17(15-30)10-12-28)14-26-29(16)24-25-13-19-7-4-6-18-5-2-3-8-20(18)22(19)27-24/h2-3,5,8,13-14,17,30H,4,6-7,9-12,15H2,1H3.
What are the key properties of [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 42452093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).