1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

C34H46Cl2N4O2 — CID 126634609

IUPAC1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESC=C/C=C(\C=C(/C)Cl)CC1CCN(CCCNC(=O)C2CCN(Cc3nc(C4=CCC=CC(Cl)=C4)oc3C)CC2)CC1
InChIInChI=1S/C34H46Cl2N4O2/c1-4-8-28(21-25(2)35)22-27-11-17-39(18-12-27)16-7-15-37-33(41)29-13-19-40(20-14-29)24-32-26(3)42-34(38-32)30-9-5-6-10-31(36)23-30/h4,6,8-10,21,23,27,29H,1,5,7,11-20,22,24H2,2-3H3,(H,37,41)/b25-21+,28-8+
InChIKeyZHEZZNAANOLBPI-OKHSWXBSSA-N
MW613.67 g/mol
LogP7.52
Rot. Bonds12

About 1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 126634609) has the molecular formula C34H46Cl2N4O2 and a molecular weight of 613.67 g/mol. Its IUPAC name is 1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID126634609
Molecular FormulaC34H46Cl2N4O2
Molecular Weight613.67 g/mol
Exact Mass612.30
IUPAC Name1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESC=C/C=C(\C=C(/C)Cl)CC1CCN(CCCNC(=O)C2CCN(Cc3nc(C4=CCC=CC(Cl)=C4)oc3C)CC2)CC1
InChIInChI=1S/C34H46Cl2N4O2/c1-4-8-28(21-25(2)35)22-27-11-17-39(18-12-27)16-7-15-37-33(41)29-13-19-40(20-14-29)24-32-26(3)42-34(38-32)30-9-5-6-10-31(36)23-30/h4,6,8-10,21,23,27,29H,1,5,7,11-20,22,24H2,2-3H3,(H,37,41)/b25-21+,28-8+
InChIKeyZHEZZNAANOLBPI-OKHSWXBSSA-N
XLogP7.52
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 126634609) is 1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is C=C/C=C(\C=C(/C)Cl)CC1CCN(CCCNC(=O)C2CCN(Cc3nc(C4=CCC=CC(Cl)=C4)oc3C)CC2)CC1.
What is the InChIKey of 1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is ZHEZZNAANOLBPI-OKHSWXBSSA-N. The full InChI is InChI=1S/C34H46Cl2N4O2/c1-4-8-28(21-25(2)35)22-27-11-17-39(18-12-27)16-7-15-37-33(41)29-13-19-40(20-14-29)24-32-26(3)42-34(38-32)30-9-5-6-10-31(36)23-30/h4,6,8-10,21,23,27,29H,1,5,7,11-20,22,24H2,2-3H3,(H,37,41)/b25-21+,28-8+.
What are the key properties of 1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 613.67 g/mol, XLogP of 7.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6-chlorocyclohepta-1,4,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-[(2Z)-2-[(E)-2-chloroprop-1-enyl]penta-2,4-dienyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 126634609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).