tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate

C29H34N6O3S — CID 146482516

About tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate

tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (PubChem CID 146482516) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
• PubChem CID: 146482516
• Molecular Formula: C29H34N6O3S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.24
• IUPAC Name: tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
• SMILES: C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5ccccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1
• InChI: InChI=1S/C29H34N6O3S/c1-19-15-29(18-37-19)10-13-34(17-24(29)33-27(36)38-28(2,3)4)26-32-16-23(25-31-12-14-35(25)26)39-22-9-11-30-21-8-6-5-7-20(21)22/h5-9,11-12,14,16,19,24H,10,13,15,17-18H2,1-4H3,(H,33,36)/t19-,24?,29?/m0/s1
• InChIKey: UEHLRGSAOBHSRB-GNHHQFMESA-N
• XLogP: 5.33
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (CID 146482516) is tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5ccccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1.

What is the InChIKey of tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

The InChIKey is UEHLRGSAOBHSRB-GNHHQFMESA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-19-15-29(18-37-19)10-13-34(17-24(29)33-27(36)38-28(2,3)4)26-32-16-23(25-31-12-14-35(25)26)39-22-9-11-30-21-8-6-5-7-20(21)22/h5-9,11-12,14,16,19,24H,10,13,15,17-18H2,1-4H3,(H,33,36)/t19-,24?,29?/m0/s1.

What are the key properties of tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

tert-butyl N-[(3S)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate has a molecular weight of 546.70 g/mol, XLogP of 5.33, 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)-3-methyl-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate is sourced from PubChem (CID 146482516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).