N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide

C29H32N4O2 — CID 86290526

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCc2ccc(CN)cc2)cc(C)c1Cc1ccc(Cn2ccccc2=O)cc1
InChIInChI=1S/C29H32N4O2/c1-3-33-26(17-22-7-13-25(14-8-22)20-32-15-5-4-6-28(32)34)21(2)16-27(33)29(35)31-19-24-11-9-23(18-30)10-12-24/h4-16H,3,17-20,30H2,1-2H3,(H,31,35)
InChIKeyULZKXPDTHIUETL-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.01
Rot. Bonds9

About N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide (PubChem CID 86290526) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide
PubChem CID86290526
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCc2ccc(CN)cc2)cc(C)c1Cc1ccc(Cn2ccccc2=O)cc1
InChIInChI=1S/C29H32N4O2/c1-3-33-26(17-22-7-13-25(14-8-22)20-32-15-5-4-6-28(32)34)21(2)16-27(33)29(35)31-19-24-11-9-23(18-30)10-12-24/h4-16H,3,17-20,30H2,1-2H3,(H,31,35)
InChIKeyULZKXPDTHIUETL-UHFFFAOYSA-N
XLogP4.01
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide (CID 86290526) is N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide is CCn1c(C(=O)NCc2ccc(CN)cc2)cc(C)c1Cc1ccc(Cn2ccccc2=O)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
The InChIKey is ULZKXPDTHIUETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-3-33-26(17-22-7-13-25(14-8-22)20-32-15-5-4-6-28(32)34)21(2)16-27(33)29(35)31-19-24-11-9-23(18-30)10-12-24/h4-16H,3,17-20,30H2,1-2H3,(H,31,35).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 86290526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).