3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide

C31H30N4O3 — CID 169268714

About 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide

3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide (PubChem CID 169268714) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide
• PubChem CID: 169268714
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Nc2cccnc2C(=O)NCc2ccn(C)c2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
• InChI: InChI=1S/C31H30N4O3/c1-19-15-24(30-25(16-19)28(36)20(2)29(38-30)23-9-6-5-7-10-23)21(3)34-26-11-8-13-32-27(26)31(37)33-17-22-12-14-35(4)18-22/h5-16,18,21,34H,17H2,1-4H3,(H,33,37)/t21-/m1/s1
• InChIKey: FIHMNUBHOSALRL-OAQYLSRUSA-N
• XLogP: 5.91
• TPSA: 89.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide?

The IUPAC name of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide (CID 169268714) is 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide?

The canonical SMILES for 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2cccnc2C(=O)NCc2ccn(C)c2)c2oc(-c3ccccc3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide?

The InChIKey is FIHMNUBHOSALRL-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-19-15-24(30-25(16-19)28(36)20(2)29(38-30)23-9-6-5-7-10-23)21(3)34-26-11-8-13-32-27(26)31(37)33-17-22-12-14-35(4)18-22/h5-16,18,21,34H,17H2,1-4H3,(H,33,37)/t21-/m1/s1.

What are the key properties of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide?

3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 169268714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).