ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene

C39H46N4O3 — CID 143337325

IUPACethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene
SMILESC=C/C=C\C=C/C.CC.[H]/N=C(C(=O)O)/C(=C/C=C/c1ccc2c(c1)CCCN2c1ccc(NCC)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C30H30N4O3.C7H10.C2H6/c1-2-32-23-14-16-25(17-15-23)34-19-7-9-22-20-21(13-18-27(22)34)8-6-12-26(28(31)30(36)37)29(35)33-24-10-4-3-5-11-24;1-3-5-7-6-4-2;1-2/h3-6,8,10-18,20,31-32H,2,7,9,19H2,1H3,(H,33,35)(H,36,37);3-7H,1H2,2H3;1-2H3/b8-6+,26-12-,31-28-;6-4-,7-5-;
InChIKeyFRJBEVXTTDFRMY-WHXWDVMHSA-N
MW618.82 g/mol
LogP9.22
Rot. Bonds11

About ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene

ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene (PubChem CID 143337325) has the molecular formula C39H46N4O3 and a molecular weight of 618.82 g/mol. Its IUPAC name is ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene
PubChem CID143337325
Molecular FormulaC39H46N4O3
Molecular Weight618.82 g/mol
Exact Mass618.36
IUPAC Nameethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene
SMILESC=C/C=C\C=C/C.CC.[H]/N=C(C(=O)O)/C(=C/C=C/c1ccc2c(c1)CCCN2c1ccc(NCC)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C30H30N4O3.C7H10.C2H6/c1-2-32-23-14-16-25(17-15-23)34-19-7-9-22-20-21(13-18-27(22)34)8-6-12-26(28(31)30(36)37)29(35)33-24-10-4-3-5-11-24;1-3-5-7-6-4-2;1-2/h3-6,8,10-18,20,31-32H,2,7,9,19H2,1H3,(H,33,35)(H,36,37);3-7H,1H2,2H3;1-2H3/b8-6+,26-12-,31-28-;6-4-,7-5-;
InChIKeyFRJBEVXTTDFRMY-WHXWDVMHSA-N
XLogP9.22
TPSA105.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 59.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene?
The IUPAC name of ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene (CID 143337325) is ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene.
What is the SMILES notation for ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene?
The canonical SMILES for ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene is C=C/C=C\C=C/C.CC.[H]/N=C(C(=O)O)/C(=C/C=C/c1ccc2c(c1)CCCN2c1ccc(NCC)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene?
The InChIKey is FRJBEVXTTDFRMY-WHXWDVMHSA-N. The full InChI is InChI=1S/C30H30N4O3.C7H10.C2H6/c1-2-32-23-14-16-25(17-15-23)34-19-7-9-22-20-21(13-18-27(22)34)8-6-12-26(28(31)30(36)37)29(35)33-24-10-4-3-5-11-24;1-3-5-7-6-4-2;1-2/h3-6,8,10-18,20,31-32H,2,7,9,19H2,1H3,(H,33,35)(H,36,37);3-7H,1H2,2H3;1-2H3/b8-6+,26-12-,31-28-;6-4-,7-5-;.
What are the key properties of ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene?
ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene has a molecular weight of 618.82 g/mol, XLogP of 9.22, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene is sourced from PubChem (CID 143337325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).