1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C23H37N5O2 — CID 47087163

IUPAC1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCN1CCC(N(C)C(=O)C2CC3CCCCC3N2C(=O)c2cnn(C)c2C)CC1
InChIInChI=1S/C23H37N5O2/c1-5-27-12-10-18(11-13-27)25(3)23(30)21-14-17-8-6-7-9-20(17)28(21)22(29)19-15-24-26(4)16(19)2/h15,17-18,20-21H,5-14H2,1-4H3
InChIKeyGNDIWIHDBCRDFG-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.44
Rot. Bonds4

About 1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 47087163) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID47087163
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCN1CCC(N(C)C(=O)C2CC3CCCCC3N2C(=O)c2cnn(C)c2C)CC1
InChIInChI=1S/C23H37N5O2/c1-5-27-12-10-18(11-13-27)25(3)23(30)21-14-17-8-6-7-9-20(17)28(21)22(29)19-15-24-26(4)16(19)2/h15,17-18,20-21H,5-14H2,1-4H3
InChIKeyGNDIWIHDBCRDFG-UHFFFAOYSA-N
XLogP2.44
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 47087163) is 1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for 1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for 1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CCN1CCC(N(C)C(=O)C2CC3CCCCC3N2C(=O)c2cnn(C)c2C)CC1.
What is the InChIKey of 1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is GNDIWIHDBCRDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-5-27-12-10-18(11-13-27)25(3)23(30)21-14-17-8-6-7-9-20(17)28(21)22(29)19-15-24-26(4)16(19)2/h15,17-18,20-21H,5-14H2,1-4H3.
What are the key properties of 1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 47087163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).