(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C22H24N6O2 — CID 46969218

IUPAC(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(C)(C)C)n2ncnc2n1)CC3
InChIInChI=1S/C22H24N6O2/c1-22(2,3)19-10-18(26-21-23-12-24-28(19)21)20(29)27-8-7-17-15(11-27)14-9-13(30-4)5-6-16(14)25-17/h5-6,9-10,12,25H,7-8,11H2,1-4H3
InChIKeyHNGNIBPINYJGIN-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.11
Rot. Bonds2

About (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 46969218) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID46969218
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(C)(C)C)n2ncnc2n1)CC3
InChIInChI=1S/C22H24N6O2/c1-22(2,3)19-10-18(26-21-23-12-24-28(19)21)20(29)27-8-7-17-15(11-27)14-9-13(30-4)5-6-16(14)25-17/h5-6,9-10,12,25H,7-8,11H2,1-4H3
InChIKeyHNGNIBPINYJGIN-UHFFFAOYSA-N
XLogP3.11
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone with MolForge

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Related Compounds

(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 157058361
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 146041786
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71753425
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
CID 42506820
(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46970719
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46969443
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 113090192
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347

Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 46969218) is (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(C)(C)C)n2ncnc2n1)CC3.
What is the InChIKey of (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is HNGNIBPINYJGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-22(2,3)19-10-18(26-21-23-12-24-28(19)21)20(29)27-8-7-17-15(11-27)14-9-13(30-4)5-6-16(14)25-17/h5-6,9-10,12,25H,7-8,11H2,1-4H3.
What are the key properties of (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 404.47 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 46969218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).