N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide

C28H30N4O2 — CID 86290351

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccc(Cn2ccccc2=O)cc1
InChIInChI=1S/C28H30N4O2/c1-20-15-26(28(34)30-17-23-8-6-22(16-29)7-9-23)21(2)32(20)19-25-12-10-24(11-13-25)18-31-14-4-3-5-27(31)33/h3-15H,16-19,29H2,1-2H3,(H,30,34)
InChIKeyKVCQGKXGOOUPLT-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.75
Rot. Bonds8

About N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 86290351) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide
PubChem CID86290351
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccc(Cn2ccccc2=O)cc1
InChIInChI=1S/C28H30N4O2/c1-20-15-26(28(34)30-17-23-8-6-22(16-29)7-9-23)21(2)32(20)19-25-12-10-24(11-13-25)18-31-14-4-3-5-27(31)33/h3-15H,16-19,29H2,1-2H3,(H,30,34)
InChIKeyKVCQGKXGOOUPLT-UHFFFAOYSA-N
XLogP3.75
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.75
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]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide (CID 86290351) is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccc(Cn2ccccc2=O)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is KVCQGKXGOOUPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-20-15-26(28(34)30-17-23-8-6-22(16-29)7-9-23)21(2)32(20)19-25-12-10-24(11-13-25)18-31-14-4-3-5-27(31)33/h3-15H,16-19,29H2,1-2H3,(H,30,34).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 3.75, 8 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]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 86290351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).