(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone

C23H28N8O — CID 167973025

IUPAC(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)C1CCN(c2ccc3nnnn3n2)CC1
InChIInChI=1S/C23H28N8O/c1-15-3-4-19-17(13-15)18-14-28(2)10-9-20(18)30(19)23(32)16-7-11-29(12-8-16)22-6-5-21-24-26-27-31(21)25-22/h3-6,13,16,18,20H,7-12,14H2,1-2H3
InChIKeyMGXLQVKHFUEHHB-UHFFFAOYSA-N
MW432.53 g/mol
LogP1.88
Rot. Bonds2

About (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone

(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone (PubChem CID 167973025) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
PubChem CID167973025
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)C1CCN(c2ccc3nnnn3n2)CC1
InChIInChI=1S/C23H28N8O/c1-15-3-4-19-17(13-15)18-14-28(2)10-9-20(18)30(19)23(32)16-7-11-29(12-8-16)22-6-5-21-24-26-27-31(21)25-22/h3-6,13,16,18,20H,7-12,14H2,1-2H3
InChIKeyMGXLQVKHFUEHHB-UHFFFAOYSA-N
XLogP1.88
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone (CID 167973025) is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The canonical SMILES for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)C1CCN(c2ccc3nnnn3n2)CC1.
What is the InChIKey of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The InChIKey is MGXLQVKHFUEHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-15-3-4-19-17(13-15)18-14-28(2)10-9-20(18)30(19)23(32)16-7-11-29(12-8-16)22-6-5-21-24-26-27-31(21)25-22/h3-6,13,16,18,20H,7-12,14H2,1-2H3.
What are the key properties of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone has a molecular weight of 432.53 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 167973025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).