[2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

C28H39N3O2 — CID 11856477

IUPAC[2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC=CCC1)CC2
InChIInChI=1S/C28H39N3O2/c1-21-10-14-30(15-11-21)28(32)23-8-9-26-24(18-23)25-20-29(19-22-6-4-3-5-7-22)13-12-27(25)31(26)16-17-33-2/h3-4,8-9,18,21-22H,5-7,10-17,19-20H2,1-2H3
InChIKeyXXLZMYGIMDUGFJ-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.87
Rot. Bonds6

About [2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

[2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 11856477) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is [2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID11856477
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name[2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC=CCC1)CC2
InChIInChI=1S/C28H39N3O2/c1-21-10-14-30(15-11-21)28(32)23-8-9-26-24(18-23)25-20-29(19-22-6-4-3-5-7-22)13-12-27(25)31(26)16-17-33-2/h3-4,8-9,18,21-22H,5-7,10-17,19-20H2,1-2H3
InChIKeyXXLZMYGIMDUGFJ-UHFFFAOYSA-N
XLogP4.87
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 11856477) is [2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is COCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC=CCC1)CC2.
What is the InChIKey of [2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is XXLZMYGIMDUGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-21-10-14-30(15-11-21)28(32)23-8-9-26-24(18-23)25-20-29(19-22-6-4-3-5-7-22)13-12-27(25)31(26)16-17-33-2/h3-4,8-9,18,21-22H,5-7,10-17,19-20H2,1-2H3.
What are the key properties of [2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
[2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 449.64 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 11856477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).