3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid

C49H47N3O7 — CID 165122810

IUPAC3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid
SMILESC=C/C=C1/CN(C(=O)c2cc3c(cc2-c2cc(C(=O)N(Cc4cccc(C(=O)O)c4)c4ccc(OCc5ccccc5)cc4)c4n2CCCC4)OCO3)C(C)C/C1=C/C
InChIInChI=1S/C49H47N3O7/c1-4-12-37-29-51(32(3)23-35(37)5-2)47(53)41-27-46-45(58-31-59-46)26-40(41)44-25-42(43-17-9-10-22-50(43)44)48(54)52(28-34-15-11-16-36(24-34)49(55)56)38-18-20-39(21-19-38)57-30-33-13-7-6-8-14-33/h4-8,11-16,18-21,24-27,32H,1,9-10,17,22-23,28-31H2,2-3H3,(H,55,56)/b35-5-,37-12-
InChIKeyYUIUBABFLIEWRQ-MGEDKRQHSA-N
MW789.93 g/mol
LogP9.64
Rot. Bonds11

About 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid

3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid (PubChem CID 165122810) has the molecular formula C49H47N3O7 and a molecular weight of 789.93 g/mol. Its IUPAC name is 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid
PubChem CID165122810
Molecular FormulaC49H47N3O7
Molecular Weight789.93 g/mol
Exact Mass789.34
IUPAC Name3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid
SMILESC=C/C=C1/CN(C(=O)c2cc3c(cc2-c2cc(C(=O)N(Cc4cccc(C(=O)O)c4)c4ccc(OCc5ccccc5)cc4)c4n2CCCC4)OCO3)C(C)C/C1=C/C
InChIInChI=1S/C49H47N3O7/c1-4-12-37-29-51(32(3)23-35(37)5-2)47(53)41-27-46-45(58-31-59-46)26-40(41)44-25-42(43-17-9-10-22-50(43)44)48(54)52(28-34-15-11-16-36(24-34)49(55)56)38-18-20-39(21-19-38)57-30-33-13-7-6-8-14-33/h4-8,11-16,18-21,24-27,32H,1,9-10,17,22-23,28-31H2,2-3H3,(H,55,56)/b35-5-,37-12-
InChIKeyYUIUBABFLIEWRQ-MGEDKRQHSA-N
XLogP9.64
TPSA110.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.93
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid?
The IUPAC name of 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid (CID 165122810) is 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid is C=C/C=C1/CN(C(=O)c2cc3c(cc2-c2cc(C(=O)N(Cc4cccc(C(=O)O)c4)c4ccc(OCc5ccccc5)cc4)c4n2CCCC4)OCO3)C(C)C/C1=C/C.
What is the InChIKey of 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid?
The InChIKey is YUIUBABFLIEWRQ-MGEDKRQHSA-N. The full InChI is InChI=1S/C49H47N3O7/c1-4-12-37-29-51(32(3)23-35(37)5-2)47(53)41-27-46-45(58-31-59-46)26-40(41)44-25-42(43-17-9-10-22-50(43)44)48(54)52(28-34-15-11-16-36(24-34)49(55)56)38-18-20-39(21-19-38)57-30-33-13-7-6-8-14-33/h4-8,11-16,18-21,24-27,32H,1,9-10,17,22-23,28-31H2,2-3H3,(H,55,56)/b35-5-,37-12-.
What are the key properties of 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid?
3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid has a molecular weight of 789.93 g/mol, XLogP of 9.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-[3-[6-[(4Z,5E)-4-ethylidene-2-methyl-5-prop-2-enylidenepiperidine-1-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]-4-phenylmethoxyanilino)methyl]benzoic acid is sourced from PubChem (CID 165122810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).