1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone

C20H29N5O — CID 77086654

IUPAC1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC(c3nnc4n3CCCCC4)CC2)n(C)c1
InChIInChI=1S/C20H29N5O/c1-15(26)17-12-18(23(2)13-17)14-24-10-7-16(8-11-24)20-22-21-19-6-4-3-5-9-25(19)20/h12-13,16H,3-11,14H2,1-2H3
InChIKeyAOGXHCKUWSIYFT-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.93
Rot. Bonds4

About 1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone

1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone (PubChem CID 77086654) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone
PubChem CID77086654
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC(c3nnc4n3CCCCC4)CC2)n(C)c1
InChIInChI=1S/C20H29N5O/c1-15(26)17-12-18(23(2)13-17)14-24-10-7-16(8-11-24)20-22-21-19-6-4-3-5-9-25(19)20/h12-13,16H,3-11,14H2,1-2H3
InChIKeyAOGXHCKUWSIYFT-UHFFFAOYSA-N
XLogP2.93
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone (CID 77086654) is 1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone is CC(=O)c1cc(CN2CCC(c3nnc4n3CCCCC4)CC2)n(C)c1.
What is the InChIKey of 1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone?
The InChIKey is AOGXHCKUWSIYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-15(26)17-12-18(23(2)13-17)14-24-10-7-16(8-11-24)20-22-21-19-6-4-3-5-9-25(19)20/h12-13,16H,3-11,14H2,1-2H3.
What are the key properties of 1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone?
1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone has a molecular weight of 355.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 77086654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).