(3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide

C22H28N6O — CID 97253653

IUPAC(3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide
SMILESCCCn1ccc2ccc(NC(=O)N3CCC[C@H](c4nnc5n4CCC5)C3)cc21
InChIInChI=1S/C22H28N6O/c1-2-10-26-13-9-16-7-8-18(14-19(16)26)23-22(29)27-11-3-5-17(15-27)21-25-24-20-6-4-12-28(20)21/h7-9,13-14,17H,2-6,10-12,15H2,1H3,(H,23,29)/t17-/m0/s1
InChIKeyMTTDZABJETVDTF-KRWDZBQOSA-N
MW392.51 g/mol
LogP4.00
Rot. Bonds4

About (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide

(3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide (PubChem CID 97253653) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide
PubChem CID97253653
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide
SMILESCCCn1ccc2ccc(NC(=O)N3CCC[C@H](c4nnc5n4CCC5)C3)cc21
InChIInChI=1S/C22H28N6O/c1-2-10-26-13-9-16-7-8-18(14-19(16)26)23-22(29)27-11-3-5-17(15-27)21-25-24-20-6-4-12-28(20)21/h7-9,13-14,17H,2-6,10-12,15H2,1H3,(H,23,29)/t17-/m0/s1
InChIKeyMTTDZABJETVDTF-KRWDZBQOSA-N
XLogP4.00
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-(hydroxymethyl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide
CID 111474969
(3S)-3-methylsulfonyl-N-(1-propylindol-6-yl)pyrrolidine-1-carboxamide
CID 125141718
N-(1-ethylindol-6-yl)pyrrolidine-1-carboxamide
CID 71874521
(3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
CID 97253612
2-(4-methyl-1,4-diazepan-1-yl)-2-oxo-N-(1-propylindol-6-yl)acetamide
CID 99715807
2-(furan-2-yl)-N-(1-propylindol-6-yl)morpholine-4-carboxamide
CID 126786711
N-(2-benzylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
CID 154859060
(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97219637
N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide
CID 127931159
4-(1-hydroxyethyl)-N-(1-propylindol-5-yl)piperidine-1-carboxamide
CID 111424917
1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 166189095
3-amino-N-(1-propylindol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119797067

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide (CID 97253653) is (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide is CCCn1ccc2ccc(NC(=O)N3CCC[C@H](c4nnc5n4CCC5)C3)cc21.
What is the InChIKey of (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide?
The InChIKey is MTTDZABJETVDTF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N6O/c1-2-10-26-13-9-16-7-8-18(14-19(16)26)23-22(29)27-11-3-5-17(15-27)21-25-24-20-6-4-12-28(20)21/h7-9,13-14,17H,2-6,10-12,15H2,1H3,(H,23,29)/t17-/m0/s1.
What are the key properties of (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide?
(3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide is sourced from PubChem (CID 97253653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).