3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C30H45N3O7 — CID 118521027

About 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 118521027) has the molecular formula C30H45N3O7 and a molecular weight of 559.70 g/mol. Its IUPAC name is 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 118521027
• Molecular Formula: C30H45N3O7
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.33
• IUPAC Name: 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2C3COC4OCC2C4C3)CC1
• InChI: InChI=1S/C30H45N3O7/c1-19(2)15-33(30(36)32-11-9-22(37-3)10-12-32)16-26(34)25(13-20-7-5-4-6-8-20)31-29(35)40-27-21-14-23-24(27)18-39-28(23)38-17-21/h4-8,19,21-28,34H,9-18H2,1-3H3,(H,31,35)/t21?,23?,24?,25-,26+,27?,28?/m0/s1
• InChIKey: NFSJEGWKKRQREH-YGVUPYFCSA-N
• XLogP: 2.88
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 118521027) is 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COC1CCN(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2C3COC4OCC2C4C3)CC1.

What is the InChIKey of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is NFSJEGWKKRQREH-YGVUPYFCSA-N. The full InChI is InChI=1S/C30H45N3O7/c1-19(2)15-33(30(36)32-11-9-22(37-3)10-12-32)16-26(34)25(13-20-7-5-4-6-8-20)31-29(35)40-27-21-14-23-24(27)18-39-28(23)38-17-21/h4-8,19,21-28,34H,9-18H2,1-3H3,(H,31,35)/t21?,23?,24?,25-,26+,27?,28?/m0/s1.

What are the key properties of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 559.70 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 118521027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).