formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one

C23H38N4O3 — CID 166598317

IUPACformic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)CCc3cn[nH]c3)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C22H36N4O.CH2O2/c1-16(2)6-8-21-19-11-18(20-5-3-4-10-26(20)21)14-25(15-19)22(27)9-7-17-12-23-24-13-17;2-1-3/h12-13,16,18-21H,3-11,14-15H2,1-2H3,(H,23,24);1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1
InChIKeyXMTABSKWTIERQP-DMTXAUIDSA-N
MW418.58 g/mol
LogP3.18
Rot. Bonds6

About formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one

formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one (PubChem CID 166598317) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Nameformic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one
PubChem CID166598317
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Nameformic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)CCc3cn[nH]c3)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C22H36N4O.CH2O2/c1-16(2)6-8-21-19-11-18(20-5-3-4-10-26(20)21)14-25(15-19)22(27)9-7-17-12-23-24-13-17;2-1-3/h12-13,16,18-21H,3-11,14-15H2,1-2H3,(H,23,24);1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1
InChIKeyXMTABSKWTIERQP-DMTXAUIDSA-N
XLogP3.18
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one 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

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
(5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 165418030
formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 171316614
[(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
3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 163317565
2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid
CID 171712613
1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 131929366
[(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
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;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
CID 171710923
1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 134704915
1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 162628328

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one (CID 166598317) is formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)CCc3cn[nH]c3)C2)[C@@H]2CCCCN21.O=CO.
What is the InChIKey of formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The InChIKey is XMTABSKWTIERQP-DMTXAUIDSA-N. The full InChI is InChI=1S/C22H36N4O.CH2O2/c1-16(2)6-8-21-19-11-18(20-5-3-4-10-26(20)21)14-25(15-19)22(27)9-7-17-12-23-24-13-17;2-1-3/h12-13,16,18-21H,3-11,14-15H2,1-2H3,(H,23,24);1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1.
What are the key properties of formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one has a molecular weight of 418.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 166598317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).