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

C28H28N4O4 — CID 124566168

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

(3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 124566168) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
• PubChem CID: 124566168
• Molecular Formula: C28H28N4O4
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.21
• IUPAC Name: (3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
• SMILES: COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1Oc1cccc(N(C)C)c1)CO2
• InChI: InChI=1S/C28H28N4O4/c1-32(2)22-5-4-6-24(14-22)36-27-13-18(21-15-29-30-16-21)7-9-25(27)31-28(33)20-11-19-12-23(34-3)8-10-26(19)35-17-20/h4-10,12-16,20H,11,17H2,1-3H3,(H,29,30)(H,31,33)/t20-/m0/s1
• InChIKey: WSCMYRQDSXXNHI-FQEVSTJZSA-N
• XLogP: 5.13
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 124566168) is (3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

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

The canonical SMILES for (3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1Oc1cccc(N(C)C)c1)CO2.

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

The InChIKey is WSCMYRQDSXXNHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-32(2)22-5-4-6-24(14-22)36-27-13-18(21-15-29-30-16-21)7-9-25(27)31-28(33)20-11-19-12-23(34-3)8-10-26(19)35-17-20/h4-10,12-16,20H,11,17H2,1-3H3,(H,29,30)(H,31,33)/t20-/m0/s1.

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

(3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 124566168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).