(3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C30H36N4O4 — CID 1174677

About (3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174677) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174677
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: (3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1ccc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1C
• InChI: InChI=1S/C30H36N4O4/c1-19-14-15-23(16-20(19)2)34(30(36)27-18-37-25-12-8-9-13-26(25)38-27)28(24-17-33(4)32-21(24)3)29(35)31-22-10-6-5-7-11-22/h8-9,12-17,22,27-28H,5-7,10-11,18H2,1-4H3,(H,31,35)/t27-,28+/m0/s1
• InChIKey: JKJQTCOVPMYURB-WUFINQPMSA-N
• XLogP: 4.71
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.71
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-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174677) is (3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1C.

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

The InChIKey is JKJQTCOVPMYURB-WUFINQPMSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-19-14-15-23(16-20(19)2)34(30(36)27-18-37-25-12-8-9-13-26(25)38-27)28(24-17-33(4)32-21(24)3)29(35)31-22-10-6-5-7-11-22/h8-9,12-17,22,27-28H,5-7,10-11,18H2,1-4H3,(H,31,35)/t27-,28+/m0/s1.

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

(3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 4.71, 6 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-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).