1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

C20H23N7O — CID 58078712

IUPAC1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESC[C@@H]1CCN(C(=O)CCn2cnnn2)C[C@@H]1n1ccc2cnc3c(c21)C=CC3
InChIInChI=1S/C20H23N7O/c1-14-5-8-25(19(28)7-9-26-13-22-23-24-26)12-18(14)27-10-6-15-11-21-17-4-2-3-16(17)20(15)27/h2-3,6,10-11,13-14,18H,4-5,7-9,12H2,1H3/t14-,18+/m1/s1
InChIKeyAYBXMOYIPDUBHG-KDOFPFPSSA-N
MW377.45 g/mol
LogP2.09
Rot. Bonds4

About 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 58078712) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID58078712
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESC[C@@H]1CCN(C(=O)CCn2cnnn2)C[C@@H]1n1ccc2cnc3c(c21)C=CC3
InChIInChI=1S/C20H23N7O/c1-14-5-8-25(19(28)7-9-26-13-22-23-24-26)12-18(14)27-10-6-15-11-21-17-4-2-3-16(17)20(15)27/h2-3,6,10-11,13-14,18H,4-5,7-9,12H2,1H3/t14-,18+/m1/s1
InChIKeyAYBXMOYIPDUBHG-KDOFPFPSSA-N
XLogP2.09
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one
CID 58078617
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 58078521
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
CID 58078604
1-(5-hydroxy-3,3-dimethylazepan-1-yl)-3-(tetrazol-1-yl)propan-1-one
CID 131891492
1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 77397480
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 133118804
1-[(3R)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 97117065
1-[3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 72882886
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 70711037
2-(diethylamino)-7-[1-[3-(tetrazol-1-yl)propanoyl]piperidin-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 92591024
4-benzyl-3-ethyl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 56865006
1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 16670610

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (CID 58078712) is 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is C[C@@H]1CCN(C(=O)CCn2cnnn2)C[C@@H]1n1ccc2cnc3c(c21)C=CC3.
What is the InChIKey of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is AYBXMOYIPDUBHG-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H23N7O/c1-14-5-8-25(19(28)7-9-26-13-22-23-24-26)12-18(14)27-10-6-15-11-21-17-4-2-3-16(17)20(15)27/h2-3,6,10-11,13-14,18H,4-5,7-9,12H2,1H3/t14-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 377.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 58078712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).