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

C25H36N4O2S — CID 143296376

IUPAC[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3SN(C)C)CCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C25H36N4O2S/c1-18-6-11-27(12-7-18)25(30)19-4-5-23-21(16-19)22-17-28(20-9-14-31-15-10-20)13-8-24(22)29(23)32-26(2)3/h4-5,16,18,20H,6-15,17H2,1-3H3
InChIKeyBBRAWHKNYKCXGS-UHFFFAOYSA-N
MW456.66 g/mol
LogP4.02
Rot. Bonds4

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

[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 143296376) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is [5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID143296376
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC Name[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3SN(C)C)CCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C25H36N4O2S/c1-18-6-11-27(12-7-18)25(30)19-4-5-23-21(16-19)22-17-28(20-9-14-31-15-10-20)13-8-24(22)29(23)32-26(2)3/h4-5,16,18,20H,6-15,17H2,1-3H3
InChIKeyBBRAWHKNYKCXGS-UHFFFAOYSA-N
XLogP4.02
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', '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
(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
(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
2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 68590668
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
(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 161376951
[2-[(2R)-2-hydroxycyclopentyl]-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 59316053
[5-(4-aminophenyl)-2-cyclopentyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;[2-cyclopentyl-5-(4-nitrophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 160751795
methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate
CID 59316016
ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 143647993
N,N-dimethyl-8-(4-methylpiperidine-1-carbonyl)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
CID 59315922
(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethane
CID 143296321

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 143296376) is [5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3SN(C)C)CCN(C3CCOCC3)C2)CC1.
What is the InChIKey of [5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is BBRAWHKNYKCXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-18-6-11-27(12-7-18)25(30)19-4-5-23-21(16-19)22-17-28(20-9-14-31-15-10-20)13-8-24(22)29(23)32-26(2)3/h4-5,16,18,20H,6-15,17H2,1-3H3.
What are the key properties of [5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 456.66 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 143296376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).