[3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C29H32N2O3 — CID 143805243

IUPAC[3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESC#Cc1cc(C(=O)N2CCC3(C)c4cccc(O)c4C[C@@H]2C3(C)C)ccc1C(=O)N1CCCC1
InChIInChI=1S/C29H32N2O3/c1-5-19-17-20(11-12-21(19)27(34)30-14-6-7-15-30)26(33)31-16-13-29(4)23-9-8-10-24(32)22(23)18-25(31)28(29,2)3/h1,8-12,17,25,32H,6-7,13-16,18H2,2-4H3/t25-,29?/m1/s1
InChIKeyQEVABXQQMNANJQ-MIJJZIGMSA-N
MW456.59 g/mol
LogP4.36
Rot. Bonds2

About [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

[3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 143805243) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name[3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID143805243
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name[3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESC#Cc1cc(C(=O)N2CCC3(C)c4cccc(O)c4C[C@@H]2C3(C)C)ccc1C(=O)N1CCCC1
InChIInChI=1S/C29H32N2O3/c1-5-19-17-20(11-12-21(19)27(34)30-14-6-7-15-30)26(33)31-16-13-29(4)23-9-8-10-24(32)22(23)18-25(31)28(29,2)3/h1,8-12,17,25,32H,6-7,13-16,18H2,2-4H3/t25-,29?/m1/s1
InChIKeyQEVABXQQMNANJQ-MIJJZIGMSA-N
XLogP4.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

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Related Compounds

2H-benzotriazol-5-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343587
[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1H-indol-5-yl)methanone
CID 126494195
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3-methylphenyl)methanone
CID 58375153
2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126493982
1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343259
4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
CID 67344356
1,3-benzothiazol-5-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126494046
6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one
CID 126494192
[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone
CID 143805230
(3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126494030
(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile
CID 58123558
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(1R,3R)-3-(propan-2-ylamino)cyclopentyl]methanone
CID 58497704

Frequently Asked Questions

What is the IUPAC name of [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 143805243) is [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is C#Cc1cc(C(=O)N2CCC3(C)c4cccc(O)c4C[C@@H]2C3(C)C)ccc1C(=O)N1CCCC1.
What is the InChIKey of [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is QEVABXQQMNANJQ-MIJJZIGMSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-5-19-17-20(11-12-21(19)27(34)30-14-6-7-15-30)26(33)31-16-13-29(4)23-9-8-10-24(32)22(23)18-25(31)28(29,2)3/h1,8-12,17,25,32H,6-7,13-16,18H2,2-4H3/t25-,29?/m1/s1.
What are the key properties of [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
[3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 456.59 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 143805243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).