1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea

C18H29N5O3 — CID 99805598

About 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea

1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea (PubChem CID 99805598) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea
• PubChem CID: 99805598
• Molecular Formula: C18H29N5O3
• Molecular Weight: 363.46 g/mol
• Exact Mass: 363.23
• IUPAC Name: 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea
• SMILES: CC(C)[C@@H](NC(=O)NC1CCC2(CC1)OCCO2)c1nnc2n1CCC2
• InChI: InChI=1S/C18H29N5O3/c1-12(2)15(16-22-21-14-4-3-9-23(14)16)20-17(24)19-13-5-7-18(8-6-13)25-10-11-26-18/h12-13,15H,3-11H2,1-2H3,(H2,19,20,24)/t15-/m1/s1
• InChIKey: QMMXUTOFGLTNKA-OAHLLOKOSA-N
• XLogP: 1.91
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.46
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea?

The IUPAC name of 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea (CID 99805598) is 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea.

What is the SMILES notation for 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea?

The canonical SMILES for 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea is CC(C)[C@@H](NC(=O)NC1CCC2(CC1)OCCO2)c1nnc2n1CCC2.

What is the InChIKey of 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea?

The InChIKey is QMMXUTOFGLTNKA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-12(2)15(16-22-21-14-4-3-9-23(14)16)20-17(24)19-13-5-7-18(8-6-13)25-10-11-26-18/h12-13,15H,3-11H2,1-2H3,(H2,19,20,24)/t15-/m1/s1.

What are the key properties of 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea?

1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea has a molecular weight of 363.46 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea is sourced from PubChem (CID 99805598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).