[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

C26H32N6O — CID 42378655

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]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone
SMILESCCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)C1
InChIInChI=1S/C26H32N6O/c1-4-30(5-2)21-13-14-31(17-21)25(33)23-16-28-32(18(23)3)26-27-15-20-11-8-10-19-9-6-7-12-22(19)24(20)29-26/h6-7,9,12,15-16,21H,4-5,8,10-11,13-14,17H2,1-3H3/t21-/m1/s1
InChIKeyPNHWAENXUNNNLE-OAQYLSRUSA-N
MW444.58 g/mol
LogP3.68
Rot. Bonds5

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]-[(3R)-3-(diethylamino)pyrrolidin-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]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone (PubChem CID 42378655) has the molecular formula C26H32N6O and a molecular weight of 444.58 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]-[(3R)-3-(diethylamino)pyrrolidin-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]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone
PubChem CID42378655
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
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]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone
SMILESCCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)C1
InChIInChI=1S/C26H32N6O/c1-4-30(5-2)21-13-14-31(17-21)25(33)23-16-28-32(18(23)3)26-27-15-20-11-8-10-19-9-6-7-12-22(19)24(20)29-26/h6-7,9,12,15-16,21H,4-5,8,10-11,13-14,17H2,1-3H3/t21-/m1/s1
InChIKeyPNHWAENXUNNNLE-OAQYLSRUSA-N
XLogP3.68
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone
CID 26350679
[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
(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
[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
[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 26361627
[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
[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone
CID 45228837
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
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-[(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]-[(3R)-3-(diethylamino)pyrrolidin-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]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone (CID 42378655) 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]-[(3R)-3-(diethylamino)pyrrolidin-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]-[(3R)-3-(diethylamino)pyrrolidin-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]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone is CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)C1.
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]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is PNHWAENXUNNNLE-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N6O/c1-4-30(5-2)21-13-14-31(17-21)25(33)23-16-28-32(18(23)3)26-27-15-20-11-8-10-19-9-6-7-12-22(19)24(20)29-26/h6-7,9,12,15-16,21H,4-5,8,10-11,13-14,17H2,1-3H3/t21-/m1/s1.
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]-[(3R)-3-(diethylamino)pyrrolidin-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]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 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]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42378655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).