1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone

C18H20N6O — CID 74236163

IUPAC1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone
SMILESO=C(C1CCCCn2nnnc21)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H20N6O/c25-18(14-6-3-4-9-24-17(14)20-21-22-24)23-10-8-13-12-5-1-2-7-15(12)19-16(13)11-23/h1-2,5,7,14,19H,3-4,6,8-11H2
InChIKeyMSCUEHXTVVUAOF-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.01
Rot. Bonds1

About 1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone

1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone (PubChem CID 74236163) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone.

Molecular Properties

Compound Name1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone
PubChem CID74236163
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone
SMILESO=C(C1CCCCn2nnnc21)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H20N6O/c25-18(14-6-3-4-9-24-17(14)20-21-22-24)23-10-8-13-12-5-1-2-7-15(12)19-16(13)11-23/h1-2,5,7,14,19H,3-4,6,8-11H2
InChIKeyMSCUEHXTVVUAOF-UHFFFAOYSA-N
XLogP2.01
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 127675377
2-(dimethylamino)-7-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137137361
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
pyrrolidin-1-yl(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
CID 113203529
4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 70766706
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane
CID 142611114
[(2S)-1-methylsulfonylpiperidin-2-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 51649026
N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 44760985
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
(5S)-1-cyclopentyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)piperidin-2-one
CID 26318760
N-naphthalen-2-yl-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxamide
CID 19006871

Frequently Asked Questions

What is the IUPAC name of 1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone?
The IUPAC name of 1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone (CID 74236163) is 1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone.
What is the SMILES notation for 1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone?
The canonical SMILES for 1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone is O=C(C1CCCCn2nnnc21)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone?
The InChIKey is MSCUEHXTVVUAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c25-18(14-6-3-4-9-24-17(14)20-21-22-24)23-10-8-13-12-5-1-2-7-15(12)19-16(13)11-23/h1-2,5,7,14,19H,3-4,6,8-11H2.
What are the key properties of 1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone?
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone has a molecular weight of 336.40 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone is sourced from PubChem (CID 74236163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).