6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

C29H28N4O5 — CID 117075857

About 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 117075857) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
• PubChem CID: 117075857
• Molecular Formula: C29H28N4O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
• SMILES: COc1ccc(CNC(=O)c2cc(-c3cn[nH]c3)ccc2NC(=O)C2COc3ccc(OC)cc3C2)cc1
• InChI: InChI=1S/C29H28N4O5/c1-36-23-6-3-18(4-7-23)14-30-29(35)25-13-19(22-15-31-32-16-22)5-9-26(25)33-28(34)21-11-20-12-24(37-2)8-10-27(20)38-17-21/h3-10,12-13,15-16,21H,11,14,17H2,1-2H3,(H,30,35)(H,31,32)(H,33,34)
• InChIKey: SAZSNVBESBQVKP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?

The IUPAC name of 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 117075857) is 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

What is the SMILES notation for 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?

The canonical SMILES for 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc(CNC(=O)c2cc(-c3cn[nH]c3)ccc2NC(=O)C2COc3ccc(OC)cc3C2)cc1.

What is the InChIKey of 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?

The InChIKey is SAZSNVBESBQVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-36-23-6-3-18(4-7-23)14-30-29(35)25-13-19(22-15-31-32-16-22)5-9-26(25)33-28(34)21-11-20-12-24(37-2)8-10-27(20)38-17-21/h3-10,12-13,15-16,21H,11,14,17H2,1-2H3,(H,30,35)(H,31,32)(H,33,34).

What are the key properties of 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?

6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 117075857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).