(4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide

C31H43N3O3 — CID 143778312

IUPAC(4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide
SMILESCCN(CCN1CCCC1C)C(=O)C1=CC/C=C(/OC2=CCC=C(C(=O)N3CCCC3)C=C2)C/C=C\1C
InChIInChI=1S/C31H43N3O3/c1-4-32(22-23-33-21-9-10-25(33)3)31(36)29-14-8-13-27(17-15-24(29)2)37-28-12-7-11-26(16-18-28)30(35)34-19-5-6-20-34/h11-16,18,25H,4-10,17,19-23H2,1-3H3/b24-15-,27-13+,29-14?
InChIKeyKHNVGOKYCXRRLG-CRDYBJJUSA-N
MW505.70 g/mol
LogP5.28
Rot. Bonds8

About (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide

(4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide (PubChem CID 143778312) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide.

Molecular Properties

Compound Name(4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide
PubChem CID143778312
Molecular FormulaC31H43N3O3
Molecular Weight505.70 g/mol
Exact Mass505.33
IUPAC Name(4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide
SMILESCCN(CCN1CCCC1C)C(=O)C1=CC/C=C(/OC2=CCC=C(C(=O)N3CCCC3)C=C2)C/C=C\1C
InChIInChI=1S/C31H43N3O3/c1-4-32(22-23-33-21-9-10-25(33)3)31(36)29-14-8-13-27(17-15-24(29)2)37-28-12-7-11-26(16-18-28)30(35)34-19-5-6-20-34/h11-16,18,25H,4-10,17,19-23H2,1-3H3/b24-15-,27-13+,29-14?
InChIKeyKHNVGOKYCXRRLG-CRDYBJJUSA-N
XLogP5.28
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide?
The IUPAC name of (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide (CID 143778312) is (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide.
What is the SMILES notation for (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide?
The canonical SMILES for (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide is CCN(CCN1CCCC1C)C(=O)C1=CC/C=C(/OC2=CCC=C(C(=O)N3CCCC3)C=C2)C/C=C\1C.
What is the InChIKey of (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide?
The InChIKey is KHNVGOKYCXRRLG-CRDYBJJUSA-N. The full InChI is InChI=1S/C31H43N3O3/c1-4-32(22-23-33-21-9-10-25(33)3)31(36)29-14-8-13-27(17-15-24(29)2)37-28-12-7-11-26(16-18-28)30(35)34-19-5-6-20-34/h11-16,18,25H,4-10,17,19-23H2,1-3H3/b24-15-,27-13+,29-14?.
What are the key properties of (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide?
(4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide has a molecular weight of 505.70 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7Z)-N-ethyl-8-methyl-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)cyclohepta-1,4,6-trien-1-yl]oxycycloocta-1,4,7-triene-1-carboxamide is sourced from PubChem (CID 143778312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).