(1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H25N5O2 — CID 70726867

IUPAC(1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCc1cc2n(n1)CCNC2)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C20H25N5O2/c26-19(5-4-16-9-17-10-21-6-7-25(17)22-16)23-11-14-8-15(13-23)18-2-1-3-20(27)24(18)12-14/h1-3,9,14-15,21H,4-8,10-13H2/t14-,15+/m1/s1
InChIKeyDQNMMESZZZRTTL-CABCVRRESA-N
MW367.45 g/mol
LogP0.73
Rot. Bonds3

About (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 70726867) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID70726867
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCc1cc2n(n1)CCNC2)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C20H25N5O2/c26-19(5-4-16-9-17-10-21-6-7-25(17)22-16)23-11-14-8-15(13-23)18-2-1-3-20(27)24(18)12-14/h1-3,9,14-15,21H,4-8,10-13H2/t14-,15+/m1/s1
InChIKeyDQNMMESZZZRTTL-CABCVRRESA-N
XLogP0.73
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 171153274
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 590399
(1S,9S)-11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98561608
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
(9R)-11-[3-(3-methoxy-1,2-oxazol-5-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665163
(1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 46998992
(1R,9S)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124938969
(1S,9R)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 110207482

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 70726867) is (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CCc1cc2n(n1)CCNC2)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DQNMMESZZZRTTL-CABCVRRESA-N. The full InChI is InChI=1S/C20H25N5O2/c26-19(5-4-16-9-17-10-21-6-7-25(17)22-16)23-11-14-8-15(13-23)18-2-1-3-20(27)24(18)12-14/h1-3,9,14-15,21H,4-8,10-13H2/t14-,15+/m1/s1.
What are the key properties of (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 367.45 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 70726867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).