N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C20H21ClN8O2 — CID 134153039

IUPACN-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCN1CCc2c(n(CCNC(=O)c3ncn4c(=O)n(C)nnc34)c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H21ClN8O2/c1-26-7-5-13-14-9-12(21)3-4-15(14)28(16(13)10-26)8-6-22-19(30)17-18-24-25-27(2)20(31)29(18)11-23-17/h3-4,9,11H,5-8,10H2,1-2H3,(H,22,30)
InChIKeyWOTGLOZRLQAWPD-UHFFFAOYSA-N
MW440.90 g/mol
LogP0.85
Rot. Bonds4

About N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 134153039) has the molecular formula C20H21ClN8O2 and a molecular weight of 440.90 g/mol. Its IUPAC name is N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
PubChem CID134153039
Molecular FormulaC20H21ClN8O2
Molecular Weight440.90 g/mol
Exact Mass440.15
IUPAC NameN-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCN1CCc2c(n(CCNC(=O)c3ncn4c(=O)n(C)nnc34)c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H21ClN8O2/c1-26-7-5-13-14-9-12(21)3-4-15(14)28(16(13)10-26)8-6-22-19(30)17-18-24-25-27(2)20(31)29(18)11-23-17/h3-4,9,11H,5-8,10H2,1-2H3,(H,22,30)
InChIKeyWOTGLOZRLQAWPD-UHFFFAOYSA-N
XLogP0.85
TPSA102.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The IUPAC name of N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 134153039) is N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.
What is the SMILES notation for N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The canonical SMILES for N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is CN1CCc2c(n(CCNC(=O)c3ncn4c(=O)n(C)nnc34)c3ccc(Cl)cc23)C1.
What is the InChIKey of N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The InChIKey is WOTGLOZRLQAWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O2/c1-26-7-5-13-14-9-12(21)3-4-15(14)28(16(13)10-26)8-6-22-19(30)17-18-24-25-27(2)20(31)29(18)11-23-17/h3-4,9,11H,5-8,10H2,1-2H3,(H,22,30).
What are the key properties of N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 440.90 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 134153039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).