(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

C20H31ClN4O3 — CID 171317302

IUPAC(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCCC[C@H]1[C@H]2C[C@H](CN(CCn3cc(Cl)cn3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C19H29ClN4O.CH2O2/c1-2-4-17-14-9-15(18-5-3-6-19(25)24(17)18)12-22(11-14)7-8-23-13-16(20)10-21-23;2-1-3/h10,13-15,17-18H,2-9,11-12H2,1H3;1H,(H,2,3)/t14-,15+,17-,18-;/m0./s1
InChIKeyDHKXKZOVYXQOQX-XUZZAWPESA-N
MW410.95 g/mol
LogP2.74
Rot. Bonds5

About (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (PubChem CID 171317302) has the molecular formula C20H31ClN4O3 and a molecular weight of 410.95 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
PubChem CID171317302
Molecular FormulaC20H31ClN4O3
Molecular Weight410.95 g/mol
Exact Mass410.21
IUPAC Name(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCCC[C@H]1[C@H]2C[C@H](CN(CCn3cc(Cl)cn3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C19H29ClN4O.CH2O2/c1-2-4-17-14-9-15(18-5-3-6-19(25)24(17)18)12-22(11-14)7-8-23-13-16(20)10-21-23;2-1-3/h10,13-15,17-18H,2-9,11-12H2,1H3;1H,(H,2,3)/t14-,15+,17-,18-;/m0./s1
InChIKeyDHKXKZOVYXQOQX-XUZZAWPESA-N
XLogP2.74
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The IUPAC name of (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (CID 171317302) is (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.
What is the SMILES notation for (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The canonical SMILES for (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is CCC[C@H]1[C@H]2C[C@H](CN(CCn3cc(Cl)cn3)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The InChIKey is DHKXKZOVYXQOQX-XUZZAWPESA-N. The full InChI is InChI=1S/C19H29ClN4O.CH2O2/c1-2-4-17-14-9-15(18-5-3-6-19(25)24(17)18)12-22(11-14)7-8-23-13-16(20)10-21-23;2-1-3/h10,13-15,17-18H,2-9,11-12H2,1H3;1H,(H,2,3)/t14-,15+,17-,18-;/m0./s1.
What are the key properties of (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid has a molecular weight of 410.95 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is sourced from PubChem (CID 171317302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).