(4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone

C25H35N3O2 — CID 59316076

IUPAC(4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESCn1c2c(c3cc(C(=O)N4CCC(C)(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C25H35N3O2/c1-25(2)9-12-27(13-10-25)24(29)18-4-5-22-20(16-18)21-17-28(11-6-23(21)26(22)3)19-7-14-30-15-8-19/h4-5,16,19H,6-15,17H2,1-3H3
InChIKeyAQBOFTWRMLZDBS-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.98
Rot. Bonds2

About (4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone

(4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (PubChem CID 59316076) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is (4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.

Molecular Properties

Compound Name(4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
PubChem CID59316076
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name(4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESCn1c2c(c3cc(C(=O)N4CCC(C)(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C25H35N3O2/c1-25(2)9-12-27(13-10-25)24(29)18-4-5-22-20(16-18)21-17-28(11-6-23(21)26(22)3)19-7-14-30-15-8-19/h4-5,16,19H,6-15,17H2,1-3H3
InChIKeyAQBOFTWRMLZDBS-UHFFFAOYSA-N
XLogP3.98
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 11855947
N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
CID 90991620
[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296376
(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
CID 57390959
ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 143647993
[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-4-yl]carbamic acid
CID 67249815
2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 68590668
N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 25195564
1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone
CID 11854100
(3S)-N-ethyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 25195780
4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid
CID 71120481
(3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 25195562

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The IUPAC name of (4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (CID 59316076) is (4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.
What is the SMILES notation for (4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The canonical SMILES for (4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is Cn1c2c(c3cc(C(=O)N4CCC(C)(C)CC4)ccc31)CN(C1CCOCC1)CC2.
What is the InChIKey of (4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The InChIKey is AQBOFTWRMLZDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-25(2)9-12-27(13-10-25)24(29)18-4-5-22-20(16-18)21-17-28(11-6-23(21)26(22)3)19-7-14-30-15-8-19/h4-5,16,19H,6-15,17H2,1-3H3.
What are the key properties of (4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
(4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone has a molecular weight of 409.57 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is sourced from PubChem (CID 59316076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).