tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate

C31H43N5O5S — CID 59279771

About tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate

tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate (PubChem CID 59279771) has the molecular formula C31H43N5O5S and a molecular weight of 597.78 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate
• PubChem CID: 59279771
• Molecular Formula: C31H43N5O5S
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.30
• IUPAC Name: tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate
• SMILES: Cc1cc2c(C(=O)N3CCC(N4CCCC5(CC(=O)N(C(C)C)C5=O)C4)CC3)c(NC(=O)OC(C)(C)C)sc2nc1C
• InChI: InChI=1S/C31H43N5O5S/c1-18(2)36-23(37)16-31(28(36)39)11-8-12-35(17-31)21-9-13-34(14-10-21)27(38)24-22-15-19(3)20(4)32-25(22)42-26(24)33-29(40)41-30(5,6)7/h15,18,21H,8-14,16-17H2,1-7H3,(H,33,40)
• InChIKey: GUHINYDQQKPCRM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.78
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate (CID 59279771) is tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate is Cc1cc2c(C(=O)N3CCC(N4CCCC5(CC(=O)N(C(C)C)C5=O)C4)CC3)c(NC(=O)OC(C)(C)C)sc2nc1C.

What is the InChIKey of tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate?

The InChIKey is GUHINYDQQKPCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O5S/c1-18(2)36-23(37)16-31(28(36)39)11-8-12-35(17-31)21-9-13-34(14-10-21)27(38)24-22-15-19(3)20(4)32-25(22)42-26(24)33-29(40)41-30(5,6)7/h15,18,21H,8-14,16-17H2,1-7H3,(H,33,40).

What are the key properties of tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate?

tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate has a molecular weight of 597.78 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,6-dimethylthieno[2,3-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 59279771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).