methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate

C27H36N4O5 — CID 134340527

IUPACmethyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate
SMILESCN/C(C)=C\C(C)=C(/C=O)CNC(=O)c1cc2cc(C(=O)OC)cn2c(C(C)N2CCOCC2)c1C
InChIInChI=1S/C27H36N4O5/c1-17(11-18(2)28-5)22(16-32)14-29-26(33)24-13-23-12-21(27(34)35-6)15-31(23)25(19(24)3)20(4)30-7-9-36-10-8-30/h11-13,15-16,20,28H,7-10,14H2,1-6H3,(H,29,33)/b18-11-,22-17-
InChIKeyPBXCWVWXFHZFTQ-ROQOITEQSA-N
MW496.61 g/mol
LogP2.80
Rot. Bonds9

About methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate

methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate (PubChem CID 134340527) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate
PubChem CID134340527
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Namemethyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate
SMILESCN/C(C)=C\C(C)=C(/C=O)CNC(=O)c1cc2cc(C(=O)OC)cn2c(C(C)N2CCOCC2)c1C
InChIInChI=1S/C27H36N4O5/c1-17(11-18(2)28-5)22(16-32)14-29-26(33)24-13-23-12-21(27(34)35-6)15-31(23)25(19(24)3)20(4)30-7-9-36-10-8-30/h11-13,15-16,20,28H,7-10,14H2,1-6H3,(H,29,33)/b18-11-,22-17-
InChIKeyPBXCWVWXFHZFTQ-ROQOITEQSA-N
XLogP2.80
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate?
The IUPAC name of methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate (CID 134340527) is methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate.
What is the SMILES notation for methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate?
The canonical SMILES for methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate is CN/C(C)=C\C(C)=C(/C=O)CNC(=O)c1cc2cc(C(=O)OC)cn2c(C(C)N2CCOCC2)c1C.
What is the InChIKey of methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate?
The InChIKey is PBXCWVWXFHZFTQ-ROQOITEQSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-17(11-18(2)28-5)22(16-32)14-29-26(33)24-13-23-12-21(27(34)35-6)15-31(23)25(19(24)3)20(4)30-7-9-36-10-8-30/h11-13,15-16,20,28H,7-10,14H2,1-6H3,(H,29,33)/b18-11-,22-17-.
What are the key properties of methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate?
methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]carbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate is sourced from PubChem (CID 134340527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).