1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one

C37H56N2O2 — CID 129181410

IUPAC1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one
SMILESCCCCCCC(=O)C1=CN(c2ccc(N3C=C(C(=O)CC(C)CCC=C(C)C)C(C)(C)CC3)cc2)CCC1(C)C
InChIInChI=1S/C37H56N2O2/c1-9-10-11-12-16-34(40)32-26-38(23-21-36(32,5)6)30-17-19-31(20-18-30)39-24-22-37(7,8)33(27-39)35(41)25-29(4)15-13-14-28(2)3/h14,17-20,26-27,29H,9-13,15-16,21-25H2,1-8H3
InChIKeyZBEVANQUVANMDN-UHFFFAOYSA-N
MW560.87 g/mol
LogP9.81
Rot. Bonds14

About 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one

1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one (PubChem CID 129181410) has the molecular formula C37H56N2O2 and a molecular weight of 560.87 g/mol. Its IUPAC name is 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one.

Molecular Properties

Compound Name1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one
PubChem CID129181410
Molecular FormulaC37H56N2O2
Molecular Weight560.87 g/mol
Exact Mass560.43
IUPAC Name1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one
SMILESCCCCCCC(=O)C1=CN(c2ccc(N3C=C(C(=O)CC(C)CCC=C(C)C)C(C)(C)CC3)cc2)CCC1(C)C
InChIInChI=1S/C37H56N2O2/c1-9-10-11-12-16-34(40)32-26-38(23-21-36(32,5)6)30-17-19-31(20-18-30)39-24-22-37(7,8)33(27-39)35(41)25-29(4)15-13-14-28(2)3/h14,17-20,26-27,29H,9-13,15-16,21-25H2,1-8H3
InChIKeyZBEVANQUVANMDN-UHFFFAOYSA-N
XLogP9.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one with MolForge

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Related Compounds

1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one
CID 54277898
1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one
CID 158921641
(2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate
CID 174285754
3,7-dimethyloct-6-enyl 2-oxohexadecanoate
CID 12965186
1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one
CID 166978094
1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)decan-1-one;1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)decan-1-one;1-(4,4-dimethyl-1-propyl-2,3-dihydropyridin-5-yl)decan-1-one;[3-ethyl-1-(1-ethyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-1-oxoheptan-4-yl] butanoate;1-(1-heptyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one;1-(1,4,4-trimethyl-2,3-dihydropyridin-5-yl)dodecan-1-one;1-(1,4,4-trimethyl-2,3-dihydropyridin-5-yl)propan-1-one
CID 158227411
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
8,12-dimethyltridec-11-ene-3,6-dione
CID 138968115
(Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one
CID 173379331
8,12-dimethyltridec-11-en-4-one
CID 71359316
2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
CID 125495466
[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 71587291

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one?
The IUPAC name of 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one (CID 129181410) is 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one.
What is the SMILES notation for 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one?
The canonical SMILES for 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one is CCCCCCC(=O)C1=CN(c2ccc(N3C=C(C(=O)CC(C)CCC=C(C)C)C(C)(C)CC3)cc2)CCC1(C)C.
What is the InChIKey of 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one?
The InChIKey is ZBEVANQUVANMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2O2/c1-9-10-11-12-16-34(40)32-26-38(23-21-36(32,5)6)30-17-19-31(20-18-30)39-24-22-37(7,8)33(27-39)35(41)25-29(4)15-13-14-28(2)3/h14,17-20,26-27,29H,9-13,15-16,21-25H2,1-8H3.
What are the key properties of 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one?
1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one has a molecular weight of 560.87 g/mol, XLogP of 9.81, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one is sourced from PubChem (CID 129181410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).