ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine

C31H51N3O2 — CID 142884541

IUPACethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine
SMILESC/C=C\C(=C/C)CCC=O.CC.CC.COc1ccc2nccc(CNC3CCCNCCC3)c2c1
InChIInChI=1S/C18H25N3O.C9H14O.2C2H6/c1-22-16-6-7-18-17(12-16)14(8-11-20-18)13-21-15-4-2-9-19-10-3-5-15;1-3-6-9(4-2)7-5-8-10;2*1-2/h6-8,11-12,15,19,21H,2-5,9-10,13H2,1H3;3-4,6,8H,5,7H2,1-2H3;2*1-2H3/b;6-3-,9-4+;;
InChIKeyAPBKUCNIMXOIJD-XPCPPOHXSA-N
MW497.77 g/mol
LogP7.41
Rot. Bonds8

About ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine

ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine (PubChem CID 142884541) has the molecular formula C31H51N3O2 and a molecular weight of 497.77 g/mol. Its IUPAC name is ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine.

Molecular Properties

Compound Nameethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine
PubChem CID142884541
Molecular FormulaC31H51N3O2
Molecular Weight497.77 g/mol
Exact Mass497.40
IUPAC Nameethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine
SMILESC/C=C\C(=C/C)CCC=O.CC.CC.COc1ccc2nccc(CNC3CCCNCCC3)c2c1
InChIInChI=1S/C18H25N3O.C9H14O.2C2H6/c1-22-16-6-7-18-17(12-16)14(8-11-20-18)13-21-15-4-2-9-19-10-3-5-15;1-3-6-9(4-2)7-5-8-10;2*1-2/h6-8,11-12,15,19,21H,2-5,9-10,13H2,1H3;3-4,6,8H,5,7H2,1-2H3;2*1-2H3/b;6-3-,9-4+;;
InChIKeyAPBKUCNIMXOIJD-XPCPPOHXSA-N
XLogP7.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(6-methoxyquinolin-4-yl)methyl]azepan-4-amine;propylbenzene
CID 142884526
3-(6-methoxyquinolin-4-yl)propanal
CID 10751165
6-methoxy-4-(3-piperidin-3-ylpropyl)quinoline
CID 12799878
N-[2-(6-methoxyquinolin-4-yl)ethyl]cyclopropanecarboxamide
CID 19709964
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347710
1-[(3R,4S)-3-ethylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-one
CID 70514644
N-[(6-bromoquinolin-4-yl)methyl]cyclobutanamine
CID 178046560
N-[(6-methoxy-2-propan-2-ylquinolin-4-yl)methyl]cyclopentanamine
CID 82449789
4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
CID 143159693
(2R)-1-[(3R,4S)-3-ethenylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-ol
CID 165341819
4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol
CID 21104621
3-(3-ethenylpiperidin-4-yl)-1-(6-methoxyquinolin-4-yl)propan-1-one
CID 3831557

Frequently Asked Questions

What is the IUPAC name of ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine?
The IUPAC name of ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine (CID 142884541) is ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine.
What is the SMILES notation for ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine?
The canonical SMILES for ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine is C/C=C\C(=C/C)CCC=O.CC.CC.COc1ccc2nccc(CNC3CCCNCCC3)c2c1.
What is the InChIKey of ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine?
The InChIKey is APBKUCNIMXOIJD-XPCPPOHXSA-N. The full InChI is InChI=1S/C18H25N3O.C9H14O.2C2H6/c1-22-16-6-7-18-17(12-16)14(8-11-20-18)13-21-15-4-2-9-19-10-3-5-15;1-3-6-9(4-2)7-5-8-10;2*1-2/h6-8,11-12,15,19,21H,2-5,9-10,13H2,1H3;3-4,6,8H,5,7H2,1-2H3;2*1-2H3/b;6-3-,9-4+;;.
What are the key properties of ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine?
ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine has a molecular weight of 497.77 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine is sourced from PubChem (CID 142884541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).