[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone

C22H31N5O — CID 110075347

IUPAC[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone
SMILESCCCn1ccc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3C)n1
InChIInChI=1S/C22H31N5O/c1-3-13-27-14-11-21(24-27)22(28)26-15-17-6-4-5-7-20(17)23-12-10-18-8-9-19(16-26)25(18)2/h4-7,11,14,18-19,23H,3,8-10,12-13,15-16H2,1-2H3/t18-,19+/m0/s1
InChIKeyKEOGTJIIOYUBHP-RBUKOAKNSA-N
MW381.52 g/mol
LogP3.21
Rot. Bonds3

About [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone

[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone (PubChem CID 110075347) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone
PubChem CID110075347
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone
SMILESCCCn1ccc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3C)n1
InChIInChI=1S/C22H31N5O/c1-3-13-27-14-11-21(24-27)22(28)26-15-17-6-4-5-7-20(17)23-12-10-18-8-9-19(16-26)25(18)2/h4-7,11,14,18-19,23H,3,8-10,12-13,15-16H2,1-2H3/t18-,19+/m0/s1
InChIKeyKEOGTJIIOYUBHP-RBUKOAKNSA-N
XLogP3.21
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110075360
[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-4-yl)methanone
CID 110071885
[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 110075328
1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 110069774
(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-(1-propylpyrazol-4-yl)methanone
CID 155993473
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-propylpyrazol-3-yl)methanone
CID 35535451
1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 133073695
N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide
CID 110075355
(2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071903
(6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071900
2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one
CID 6625214
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]propan-1-one
CID 110069777

Frequently Asked Questions

What is the IUPAC name of [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone?
The IUPAC name of [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone (CID 110075347) is [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone.
What is the SMILES notation for [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone?
The canonical SMILES for [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone is CCCn1ccc(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3C)n1.
What is the InChIKey of [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone?
The InChIKey is KEOGTJIIOYUBHP-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H31N5O/c1-3-13-27-14-11-21(24-27)22(28)26-15-17-6-4-5-7-20(17)23-12-10-18-8-9-19(16-26)25(18)2/h4-7,11,14,18-19,23H,3,8-10,12-13,15-16H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone?
[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone has a molecular weight of 381.52 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone is sourced from PubChem (CID 110075347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).