N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide

C35H37N5O2 — CID 67326730

IUPACN-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide
SMILESCc1cc(C)nc(N(C)CCCN(C)c2ccc(NC(=O)C(=O)c3c(-c4ccccc4)cc4ccc(C)cn34)cc2)c1
InChIInChI=1S/C35H37N5O2/c1-24-12-15-30-22-31(27-10-7-6-8-11-27)33(40(30)23-24)34(41)35(42)37-28-13-16-29(17-14-28)38(4)18-9-19-39(5)32-21-25(2)20-26(3)36-32/h6-8,10-17,20-23H,9,18-19H2,1-5H3,(H,37,42)
InChIKeyKMLYRBVQAJXQKS-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.71
Rot. Bonds10

About N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide

N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide (PubChem CID 67326730) has the molecular formula C35H37N5O2 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide
PubChem CID67326730
Molecular FormulaC35H37N5O2
Molecular Weight559.71 g/mol
Exact Mass559.29
IUPAC NameN-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide
SMILESCc1cc(C)nc(N(C)CCCN(C)c2ccc(NC(=O)C(=O)c3c(-c4ccccc4)cc4ccc(C)cn34)cc2)c1
InChIInChI=1S/C35H37N5O2/c1-24-12-15-30-22-31(27-10-7-6-8-11-27)33(40(30)23-24)34(41)35(42)37-28-13-16-29(17-14-28)38(4)18-9-19-39(5)32-21-25(2)20-26(3)36-32/h6-8,10-17,20-23H,9,18-19H2,1-5H3,(H,37,42)
InChIKeyKMLYRBVQAJXQKS-UHFFFAOYSA-N
XLogP6.71
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
The IUPAC name of N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide (CID 67326730) is N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide is Cc1cc(C)nc(N(C)CCCN(C)c2ccc(NC(=O)C(=O)c3c(-c4ccccc4)cc4ccc(C)cn34)cc2)c1.
What is the InChIKey of N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
The InChIKey is KMLYRBVQAJXQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O2/c1-24-12-15-30-22-31(27-10-7-6-8-11-27)33(40(30)23-24)34(41)35(42)37-28-13-16-29(17-14-28)38(4)18-9-19-39(5)32-21-25(2)20-26(3)36-32/h6-8,10-17,20-23H,9,18-19H2,1-5H3,(H,37,42).
What are the key properties of N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide has a molecular weight of 559.71 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4,6-dimethyl-2-pyridinyl)-methylamino]propyl-methylamino]phenyl]-2-(6-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide is sourced from PubChem (CID 67326730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).