tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C29H34N6O4S — CID 146535846

About tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 146535846) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
• PubChem CID: 146535846
• Molecular Formula: C29H34N6O4S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24
• IUPAC Name: tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
• SMILES: COc1ccc2c(Sc3cnc(N4CCC5(CC4)COC[C@H]5NC(=O)OC(C)(C)C)n4ccnc34)ccnc2c1
• InChI: InChI=1S/C29H34N6O4S/c1-28(2,3)39-27(36)33-24-17-38-18-29(24)8-12-34(13-9-29)26-32-16-23(25-31-11-14-35(25)26)40-22-7-10-30-21-15-19(37-4)5-6-20(21)22/h5-7,10-11,14-16,24H,8-9,12-13,17-18H2,1-4H3,(H,33,36)/t24-/m1/s1
• InChIKey: VAJADCBZMDJVEE-XMMPIXPASA-N
• XLogP: 4.95
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 146535846) is tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is COc1ccc2c(Sc3cnc(N4CCC5(CC4)COC[C@H]5NC(=O)OC(C)(C)C)n4ccnc34)ccnc2c1.

What is the InChIKey of tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The InChIKey is VAJADCBZMDJVEE-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-28(2,3)39-27(36)33-24-17-38-18-29(24)8-12-34(13-9-29)26-32-16-23(25-31-11-14-35(25)26)40-22-7-10-30-21-15-19(37-4)5-6-20(21)22/h5-7,10-11,14-16,24H,8-9,12-13,17-18H2,1-4H3,(H,33,36)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 562.70 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 146535846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).