[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid

C21H33N9O5 — CID 171338655

IUPAC[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc(-n4cnnn4)n[nH]3)C2)[C@@H]2CCCCN21.O=CO.O=CO
InChIInChI=1S/C19H29N9O.2CH2O2/c1-25(2)11-17-14-7-13(16-5-3-4-6-27(16)17)9-26(10-14)19(29)15-8-18(22-21-15)28-12-20-23-24-28;2*2-1-3/h8,12-14,16-17H,3-7,9-11H2,1-2H3,(H,21,22);2*1H,(H,2,3)/t13-,14+,16+,17+;;/m1../s1
InChIKeyIPVRERKVTNFXMC-GMQBPZJWSA-N
MW491.55 g/mol
LogP-0.34
Rot. Bonds4

About [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid

[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid (PubChem CID 171338655) has the molecular formula C21H33N9O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid.

Molecular Properties

Compound Name[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid
PubChem CID171338655
Molecular FormulaC21H33N9O5
Molecular Weight491.55 g/mol
Exact Mass491.26
IUPAC Name[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc(-n4cnnn4)n[nH]3)C2)[C@@H]2CCCCN21.O=CO.O=CO
InChIInChI=1S/C19H29N9O.2CH2O2/c1-25(2)11-17-14-7-13(16-5-3-4-6-27(16)17)9-26(10-14)19(29)15-8-18(22-21-15)28-12-20-23-24-28;2*2-1-3/h8,12-14,16-17H,3-7,9-11H2,1-2H3,(H,21,22);2*1H,(H,2,3)/t13-,14+,16+,17+;;/m1../s1
InChIKeyIPVRERKVTNFXMC-GMQBPZJWSA-N
XLogP-0.34
TPSA173.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone
CID 146038738
formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 166598337
formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 166598185
[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone
CID 146042822
[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
CID 166598134
[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 163312935
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(tetrazol-1-yl)-1H-pyrazole-5-carbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155508784
(3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone
CID 146043386
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone
CID 146045778
[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone
CID 164688071
1'-[3-(tetrazol-1-yl)-1H-pyrazole-5-carbonyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 146045100
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171707373

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid?
The IUPAC name of [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid (CID 171338655) is [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid.
What is the SMILES notation for [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid?
The canonical SMILES for [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid is CN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc(-n4cnnn4)n[nH]3)C2)[C@@H]2CCCCN21.O=CO.O=CO.
What is the InChIKey of [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid?
The InChIKey is IPVRERKVTNFXMC-GMQBPZJWSA-N. The full InChI is InChI=1S/C19H29N9O.2CH2O2/c1-25(2)11-17-14-7-13(16-5-3-4-6-27(16)17)9-26(10-14)19(29)15-8-18(22-21-15)28-12-20-23-24-28;2*2-1-3/h8,12-14,16-17H,3-7,9-11H2,1-2H3,(H,21,22);2*1H,(H,2,3)/t13-,14+,16+,17+;;/m1../s1.
What are the key properties of [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid?
[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid has a molecular weight of 491.55 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid is sourced from PubChem (CID 171338655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).