4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

C19H22N6O3 — CID 46972552

IUPAC4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCc1cccc2c3c([nH]c12)CCN(C(=O)CCN1C(=O)NC2NC(=O)NC21)C3
InChIInChI=1S/C19H22N6O3/c1-10-3-2-4-11-12-9-24(7-5-13(12)20-15(10)11)14(26)6-8-25-17-16(22-19(25)28)21-18(27)23-17/h2-4,16-17,20H,5-9H2,1H3,(H,22,28)(H2,21,23,27)
InChIKeyFHEDBOLXJUSYKU-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.74
Rot. Bonds3

About 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 46972552) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID46972552
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCc1cccc2c3c([nH]c12)CCN(C(=O)CCN1C(=O)NC2NC(=O)NC21)C3
InChIInChI=1S/C19H22N6O3/c1-10-3-2-4-11-12-9-24(7-5-13(12)20-15(10)11)14(26)6-8-25-17-16(22-19(25)28)21-18(27)23-17/h2-4,16-17,20H,5-9H2,1H3,(H,22,28)(H2,21,23,27)
InChIKeyFHEDBOLXJUSYKU-UHFFFAOYSA-N
XLogP0.74
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione with MolForge

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Related Compounds

(5S)-5-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 97119685
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 127252975
2-ethyl-6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335330
6-methyl-2-(oxolan-2-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 45213585
(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71205633
(3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 118778382
[5-(2-methoxyphenyl)pyrazolidin-3-yl]-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 75261959
[5-methyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46970590
1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3,3-dimethylbutan-1-one
CID 110667927
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone
CID 51125184
6-(4-methoxyphenyl)-3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1H-pyridin-2-one
CID 46971644
cyclopropyl-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 110667876

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 46972552) is 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is Cc1cccc2c3c([nH]c12)CCN(C(=O)CCN1C(=O)NC2NC(=O)NC21)C3.
What is the InChIKey of 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is FHEDBOLXJUSYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-10-3-2-4-11-12-9-24(7-5-13(12)20-15(10)11)14(26)6-8-25-17-16(22-19(25)28)21-18(27)23-17/h2-4,16-17,20H,5-9H2,1H3,(H,22,28)(H2,21,23,27).
What are the key properties of 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 382.42 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 46972552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).