N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide

C26H33N5O3 — CID 134340837

IUPACN-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide
SMILESCN/C(C)=C\C(C)=C(/C=O)CNC(=O)c1cc2cccn2c(C(C)OCc2ccn(C)n2)c1C
InChIInChI=1S/C26H33N5O3/c1-17(12-18(2)27-5)21(15-32)14-28-26(33)24-13-23-8-7-10-31(23)25(19(24)3)20(4)34-16-22-9-11-30(6)29-22/h7-13,15,20,27H,14,16H2,1-6H3,(H,28,33)/b18-12-,21-17-
InChIKeyDOECSJNGQZSSFQ-HTAXBBIHSA-N
MW463.58 g/mol
LogP3.63
Rot. Bonds10

About N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide

N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide (PubChem CID 134340837) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide
PubChem CID134340837
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide
SMILESCN/C(C)=C\C(C)=C(/C=O)CNC(=O)c1cc2cccn2c(C(C)OCc2ccn(C)n2)c1C
InChIInChI=1S/C26H33N5O3/c1-17(12-18(2)27-5)21(15-32)14-28-26(33)24-13-23-8-7-10-31(23)25(19(24)3)20(4)34-16-22-9-11-30(6)29-22/h7-13,15,20,27H,14,16H2,1-6H3,(H,28,33)/b18-12-,21-17-
InChIKeyDOECSJNGQZSSFQ-HTAXBBIHSA-N
XLogP3.63
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide?
The IUPAC name of N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide (CID 134340837) is N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide?
The canonical SMILES for N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide is CN/C(C)=C\C(C)=C(/C=O)CNC(=O)c1cc2cccn2c(C(C)OCc2ccn(C)n2)c1C.
What is the InChIKey of N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide?
The InChIKey is DOECSJNGQZSSFQ-HTAXBBIHSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-17(12-18(2)27-5)21(15-32)14-28-26(33)24-13-23-8-7-10-31(23)25(19(24)3)20(4)34-16-22-9-11-30(6)29-22/h7-13,15,20,27H,14,16H2,1-6H3,(H,28,33)/b18-12-,21-17-.
What are the key properties of N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide?
N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-2-formyl-3-methyl-5-(methylamino)hexa-2,4-dienyl]-6-methyl-5-[1-[(1-methylpyrazol-3-yl)methoxy]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 134340837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).