About N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide
N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide (PubChem CID 134475006) has the molecular formula C30H31N5O3
and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide |
|---|
| PubChem CID | 134475006 |
|---|
| Molecular Formula | C30H31N5O3 |
|---|
| Molecular Weight | 509.61 g/mol |
|---|
| Exact Mass | 509.24 |
|---|
| IUPAC Name | N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide |
|---|
| SMILES | CN(C)Cc1ccc(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cn3)c2)cc1 |
|---|
| InChI | InChI=1S/C30H31N5O3/c1-35(2)19-22-8-6-21(7-9-22)17-33-29(37)25-5-3-4-24(16-25)28(20-36)34-30(38)27-11-10-26(18-32-27)23-12-14-31-15-13-23/h3-16,18,28,36H,17,19-20H2,1-2H3,(H,33,37)(H,34,38)/t28-/m1/s1 |
|---|
| InChIKey | QBHZZXCHLSMUQI-MUUNZHRXSA-N |
|---|
| XLogP | 3.60 |
|---|
| TPSA | 107.45 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 509.61 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide?
The IUPAC name of N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide (CID 134475006) is N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide is CN(C)Cc1ccc(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cn3)c2)cc1.
What is the InChIKey of N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide?
The InChIKey is QBHZZXCHLSMUQI-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-35(2)19-22-8-6-21(7-9-22)17-33-29(37)25-5-3-4-24(16-25)28(20-36)34-30(38)27-11-10-26(18-32-27)23-12-14-31-15-13-23/h3-16,18,28,36H,17,19-20H2,1-2H3,(H,33,37)(H,34,38)/t28-/m1/s1.
What are the key properties of N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide?
N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 134475006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).