tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate

C28H36N6O3S — CID 146482531

About tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate

tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (PubChem CID 146482531) has the molecular formula C28H36N6O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
• PubChem CID: 146482531
• Molecular Formula: C28H36N6O3S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.26
• IUPAC Name: tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
• SMILES: C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c4CCC5)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1
• InChI: InChI=1S/C28H36N6O3S/c1-18-14-28(17-36-18)9-12-33(16-23(28)32-26(35)37-27(2,3)4)25-31-15-22(24-30-11-13-34(24)25)38-21-8-10-29-20-7-5-6-19(20)21/h8,10-11,13,15,18,23H,5-7,9,12,14,16-17H2,1-4H3,(H,32,35)/t18-,23?,28?/m0/s1
• InChIKey: UFJIKAFXDWDPCU-TUAJMSPBSA-N
• XLogP: 4.66
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (CID 146482531) is tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c4CCC5)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1.

What is the InChIKey of tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

The InChIKey is UFJIKAFXDWDPCU-TUAJMSPBSA-N. The full InChI is InChI=1S/C28H36N6O3S/c1-18-14-28(17-36-18)9-12-33(16-23(28)32-26(35)37-27(2,3)4)25-31-15-22(24-30-11-13-34(24)25)38-21-8-10-29-20-7-5-6-19(20)21/h8,10-11,13,15,18,23H,5-7,9,12,14,16-17H2,1-4H3,(H,32,35)/t18-,23?,28?/m0/s1.

What are the key properties of tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate has a molecular weight of 536.70 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-8-[8-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate is sourced from PubChem (CID 146482531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).