1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C21H25N7O2 — CID 87016150

IUPAC1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCC1CCc2[nH]c3c(C(=O)N4CCN(C(=O)Cn5cnnn5)CC4)cccc3c2C1
InChIInChI=1S/C21H25N7O2/c1-14-5-6-18-17(11-14)15-3-2-4-16(20(15)23-18)21(30)27-9-7-26(8-10-27)19(29)12-28-13-22-24-25-28/h2-4,13-14,23H,5-12H2,1H3
InChIKeyRFYSYGAZKYCFAZ-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.26
Rot. Bonds3

About 1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 87016150) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID87016150
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCC1CCc2[nH]c3c(C(=O)N4CCN(C(=O)Cn5cnnn5)CC4)cccc3c2C1
InChIInChI=1S/C21H25N7O2/c1-14-5-6-18-17(11-14)15-3-2-4-16(20(15)23-18)21(30)27-9-7-26(8-10-27)19(29)12-28-13-22-24-25-28/h2-4,13-14,23H,5-12H2,1H3
InChIKeyRFYSYGAZKYCFAZ-UHFFFAOYSA-N
XLogP1.26
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 87016150) is 1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is CC1CCc2[nH]c3c(C(=O)N4CCN(C(=O)Cn5cnnn5)CC4)cccc3c2C1.
What is the InChIKey of 1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is RFYSYGAZKYCFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-14-5-6-18-17(11-14)15-3-2-4-16(20(15)23-18)21(30)27-9-7-26(8-10-27)19(29)12-28-13-22-24-25-28/h2-4,13-14,23H,5-12H2,1H3.
What are the key properties of 1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 407.48 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 87016150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).