(2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C30H31NO6 — CID 6669406

About (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669406) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6669406
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: O=C(NC1CC2CCC1C2)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1
• InChI: InChI=1S/C30H31NO6/c32-15-18-5-7-19(8-6-18)16-36-28-14-22(24-17-35-26-4-2-1-3-23(26)29(24)33)13-27(37-28)30(34)31-25-12-20-9-10-21(25)11-20/h1-8,13,17,20-22,25,28,32H,9-12,14-16H2,(H,31,34)/t20?,21?,22-,25?,28+/m1/s1
• InChIKey: WQSBJISBXUHVLN-MLQIDAHZSA-N
• XLogP: 4.52
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669406) is (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NC1CC2CCC1C2)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1.

What is the InChIKey of (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is WQSBJISBXUHVLN-MLQIDAHZSA-N. The full InChI is InChI=1S/C30H31NO6/c32-15-18-5-7-19(8-6-18)16-36-28-14-22(24-17-35-26-4-2-1-3-23(26)29(24)33)13-27(37-28)30(34)31-25-12-20-9-10-21(25)11-20/h1-8,13,17,20-22,25,28,32H,9-12,14-16H2,(H,31,34)/t20?,21?,22-,25?,28+/m1/s1.

What are the key properties of (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).