(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone

C27H32N4O — CID 11854609

IUPAC(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1cccnc1)CC2
InChIInChI=1S/C27H32N4O/c1-3-12-31-25-7-6-22(27(32)30-14-8-20(2)9-15-30)16-23(25)24-19-29(13-10-26(24)31)18-21-5-4-11-28-17-21/h3-7,11,16-17,20H,1,8-10,12-15,18-19H2,2H3
InChIKeyYZXHMXKDZSVFQN-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.65
Rot. Bonds5

About (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone

(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (PubChem CID 11854609) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
PubChem CID11854609
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1cccnc1)CC2
InChIInChI=1S/C27H32N4O/c1-3-12-31-25-7-6-22(27(32)30-14-8-20(2)9-15-30)16-23(25)24-19-29(13-10-26(24)31)18-21-5-4-11-28-17-21/h3-7,11,16-17,20H,1,8-10,12-15,18-19H2,2H3
InChIKeyYZXHMXKDZSVFQN-UHFFFAOYSA-N
XLogP4.65
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.65
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 (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (CID 11854609) is (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1cccnc1)CC2.
What is the InChIKey of (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The InChIKey is YZXHMXKDZSVFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-3-12-31-25-7-6-22(27(32)30-14-8-20(2)9-15-30)16-23(25)24-19-29(13-10-26(24)31)18-21-5-4-11-28-17-21/h3-7,11,16-17,20H,1,8-10,12-15,18-19H2,2H3.
What are the key properties of (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone has a molecular weight of 428.58 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is sourced from PubChem (CID 11854609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).