(3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid

C37H51ClN4O5 — CID 143414064

IUPAC(3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid
SMILESC=C(C)/C=C\C=C(/C)Cl.Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N(C=O)C(C)CN(C)C2CCOCC2)CC1
InChIInChI=1S/C29H40N4O5.C8H11Cl/c1-21(18-31(3)25-12-16-37-17-13-25)33(20-34)26-10-14-32(15-11-26)19-24-6-9-28(30-22(24)2)38-27-7-4-23(5-8-27)29(35)36;1-7(2)5-4-6-8(3)9/h4-9,20-21,25-26H,10-19H2,1-3H3,(H,35,36);4-6H,1H2,2-3H3/b;5-4-,8-6+
InChIKeyPMEQBGBSSCYFMW-ACYTZAPGSA-N
MW667.29 g/mol
LogP7.06
Rot. Bonds13

About (3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid

(3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid (PubChem CID 143414064) has the molecular formula C37H51ClN4O5 and a molecular weight of 667.29 g/mol. Its IUPAC name is (3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name(3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid
PubChem CID143414064
Molecular FormulaC37H51ClN4O5
Molecular Weight667.29 g/mol
Exact Mass666.35
IUPAC Name(3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid
SMILESC=C(C)/C=C\C=C(/C)Cl.Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N(C=O)C(C)CN(C)C2CCOCC2)CC1
InChIInChI=1S/C29H40N4O5.C8H11Cl/c1-21(18-31(3)25-12-16-37-17-13-25)33(20-34)26-10-14-32(15-11-26)19-24-6-9-28(30-22(24)2)38-27-7-4-23(5-8-27)29(35)36;1-7(2)5-4-6-8(3)9/h4-9,20-21,25-26H,10-19H2,1-3H3,(H,35,36);4-6H,1H2,2-3H3/b;5-4-,8-6+
InChIKeyPMEQBGBSSCYFMW-ACYTZAPGSA-N
XLogP7.06
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.29
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of (3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid (CID 143414064) is (3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for (3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for (3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid is C=C(C)/C=C\C=C(/C)Cl.Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N(C=O)C(C)CN(C)C2CCOCC2)CC1.
What is the InChIKey of (3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid?
The InChIKey is PMEQBGBSSCYFMW-ACYTZAPGSA-N. The full InChI is InChI=1S/C29H40N4O5.C8H11Cl/c1-21(18-31(3)25-12-16-37-17-13-25)33(20-34)26-10-14-32(15-11-26)19-24-6-9-28(30-22(24)2)38-27-7-4-23(5-8-27)29(35)36;1-7(2)5-4-6-8(3)9/h4-9,20-21,25-26H,10-19H2,1-3H3,(H,35,36);4-6H,1H2,2-3H3/b;5-4-,8-6+.
What are the key properties of (3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid?
(3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid has a molecular weight of 667.29 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-chloro-2-methylhepta-1,3,5-triene;4-[[5-[[4-[formyl-[1-[methyl(oxan-4-yl)amino]propan-2-yl]amino]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 143414064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).