1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

C26H34N4O3 — CID 110141277

IUPAC1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCCCOc1ccccc1-c1cc(C(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCCC[C@@H]24)N3C(C)=O)[nH]n1
InChIInChI=1S/C26H34N4O3/c1-4-13-33-22-10-6-5-9-19(22)20-14-21(28-27-20)25(32)29-16-18-15-26(3)23(29)11-7-8-12-24(26)30(18)17(2)31/h5-6,9-10,14,18,23-24H,4,7-8,11-13,15-16H2,1-3H3,(H,27,28)/t18-,23+,24-,26+/m0/s1
InChIKeyJQKQNXAHMQHFHX-DLTDCEFJSA-N
MW450.58 g/mol
LogP4.26
Rot. Bonds5

About 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (PubChem CID 110141277) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
PubChem CID110141277
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCCCOc1ccccc1-c1cc(C(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCCC[C@@H]24)N3C(C)=O)[nH]n1
InChIInChI=1S/C26H34N4O3/c1-4-13-33-22-10-6-5-9-19(22)20-14-21(28-27-20)25(32)29-16-18-15-26(3)23(29)11-7-8-12-24(26)30(18)17(2)31/h5-6,9-10,14,18,23-24H,4,7-8,11-13,15-16H2,1-3H3,(H,27,28)/t18-,23+,24-,26+/m0/s1
InChIKeyJQKQNXAHMQHFHX-DLTDCEFJSA-N
XLogP4.26
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (CID 110141277) is 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is CCCOc1ccccc1-c1cc(C(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCCC[C@@H]24)N3C(C)=O)[nH]n1.
What is the InChIKey of 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The InChIKey is JQKQNXAHMQHFHX-DLTDCEFJSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-4-13-33-22-10-6-5-9-19(22)20-14-21(28-27-20)25(32)29-16-18-15-26(3)23(29)11-7-8-12-24(26)30(18)17(2)31/h5-6,9-10,14,18,23-24H,4,7-8,11-13,15-16H2,1-3H3,(H,27,28)/t18-,23+,24-,26+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone has a molecular weight of 450.58 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is sourced from PubChem (CID 110141277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).