(3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C30H33N3O5 — CID 1174225

About (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174225) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174225
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)[C@@H]2COc3ccccc3O2)c1
• InChI: InChI=1S/C30H33N3O5/c1-36-24-13-7-10-22(17-24)28(29(34)32-23-11-3-2-4-12-23)33(19-21-9-8-16-31-18-21)30(35)27-20-37-25-14-5-6-15-26(25)38-27/h5-10,13-18,23,27-28H,2-4,11-12,19-20H2,1H3,(H,32,34)/t27-,28+/m0/s1
• InChIKey: WNBLLCYETCFZOI-WUFINQPMSA-N
• XLogP: 4.45
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174225) is (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)[C@@H]2COc3ccccc3O2)c1.

What is the InChIKey of (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is WNBLLCYETCFZOI-WUFINQPMSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-36-24-13-7-10-22(17-24)28(29(34)32-23-11-3-2-4-12-23)33(19-21-9-8-16-31-18-21)30(35)27-20-37-25-14-5-6-15-26(25)38-27/h5-10,13-18,23,27-28H,2-4,11-12,19-20H2,1H3,(H,32,34)/t27-,28+/m0/s1.

What are the key properties of (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).