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

C32H34N4O4 — CID 124566166

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

(3S)-N-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 124566166) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is (3S)-N-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
• PubChem CID: 124566166
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: (3S)-N-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-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)cc1OC[C@@H]1CCCN1Cc1ccccc1)CO2
• InChI: InChI=1S/C32H34N4O4/c1-38-28-10-12-30-24(15-28)14-25(20-39-30)32(37)35-29-11-9-23(26-17-33-34-18-26)16-31(29)40-21-27-8-5-13-36(27)19-22-6-3-2-4-7-22/h2-4,6-7,9-12,15-18,25,27H,5,8,13-14,19-21H2,1H3,(H,33,34)(H,35,37)/t25-,27-/m0/s1
• InChIKey: LIKBQRVBIZOVRZ-BDYUSTAISA-N
• XLogP: 5.32
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 124566166) is (3S)-N-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

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

The canonical SMILES for (3S)-N-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-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)cc1OC[C@@H]1CCCN1Cc1ccccc1)CO2.

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

The InChIKey is LIKBQRVBIZOVRZ-BDYUSTAISA-N. The full InChI is InChI=1S/C32H34N4O4/c1-38-28-10-12-30-24(15-28)14-25(20-39-30)32(37)35-29-11-9-23(26-17-33-34-18-26)16-31(29)40-21-27-8-5-13-36(27)19-22-6-3-2-4-7-22/h2-4,6-7,9-12,15-18,25,27H,5,8,13-14,19-21H2,1H3,(H,33,34)(H,35,37)/t25-,27-/m0/s1.

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

(3S)-N-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 124566166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).