(2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide

C₂₃H₂₉N₇O₂ — CID 156637080

About (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide

(2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide (PubChem CID 156637080) has the molecular formula C₂₃H₂₉N₇O₂ and a molecular weight of 435.53 g/mol. Its IUPAC name is (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide
• PubChem CID: 156637080
• Molecular Formula: C₂₃H₂₉N₇O₂
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.24
• IUPAC Name: (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide
• SMILES: COc1ccc(-c2nc3n(n2)C(N[C@H](C)C(=O)NCCN(C)C)Nc2ccccc2-3)cc1
• InChI: InChI=1S/C23H29N7O2/c1-15(22(31)24-13-14-29(2)3)25-23-26-19-8-6-5-7-18(19)21-27-20(28-30(21)23)16-9-11-17(32-4)12-10-16/h5-12,15,23,25-26H,13-14H2,1-4H3,(H,24,31)/t15-,23?/m1/s1
• InChIKey: WJOMCRUHOGYHFC-NKTHEXPSSA-N
• XLogP: 2.16
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide?

The IUPAC name of (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide (CID 156637080) is (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide.

What is the SMILES notation for (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide?

The canonical SMILES for (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide is COc1ccc(-c2nc3n(n2)C(N[C@H](C)C(=O)NCCN(C)C)Nc2ccccc2-3)cc1.

What is the InChIKey of (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide?

The InChIKey is WJOMCRUHOGYHFC-NKTHEXPSSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-15(22(31)24-13-14-29(2)3)25-23-26-19-8-6-5-7-18(19)21-27-20(28-30(21)23)16-9-11-17(32-4)12-10-16/h5-12,15,23,25-26H,13-14H2,1-4H3,(H,24,31)/t15-,23?/m1/s1.

What are the key properties of (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide?

(2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide has a molecular weight of 435.53 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide is sourced from PubChem (CID 156637080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156637080 — identifiers, structure, computed properties (public domain)

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