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

C29H33BrN6O3S — CID 146482695

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

tert-butyl N-[(3S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (PubChem CID 146482695) has the molecular formula C29H33BrN6O3S and a molecular weight of 625.59 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[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-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
• PubChem CID: 146482695
• Molecular Formula: C29H33BrN6O3S
• Molecular Weight: 625.59 g/mol
• Exact Mass: 624.15
• IUPAC Name: tert-butyl N-[(3S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[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(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1
• InChI: InChI=1S/C29H33BrN6O3S/c1-18-14-29(17-38-18)9-12-35(16-23(29)34-27(37)39-28(2,3)4)26-33-15-22(25-32-11-13-36(25)26)40-21-8-10-31-24-19(21)6-5-7-20(24)30/h5-8,10-11,13,15,18,23H,9,12,14,16-17H2,1-4H3,(H,34,37)/t18-,23?,29?/m0/s1
• InChIKey: HOVHMJTWZYAUFH-JJBQHOMISA-N
• XLogP: 6.09
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.59
LogP ≤ 5	6.09
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-(8-bromoquinolin-4-yl)sulfanylimidazo[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-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (CID 146482695) is tert-butyl N-[(3S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[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-(8-bromoquinolin-4-yl)sulfanylimidazo[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-(8-bromoquinolin-4-yl)sulfanylimidazo[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(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1.

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

The InChIKey is HOVHMJTWZYAUFH-JJBQHOMISA-N. The full InChI is InChI=1S/C29H33BrN6O3S/c1-18-14-29(17-38-18)9-12-35(16-23(29)34-27(37)39-28(2,3)4)26-33-15-22(25-32-11-13-36(25)26)40-21-8-10-31-24-19(21)6-5-7-20(24)30/h5-8,10-11,13,15,18,23H,9,12,14,16-17H2,1-4H3,(H,34,37)/t18-,23?,29?/m0/s1.

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

tert-butyl N-[(3S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate has a molecular weight of 625.59 g/mol, XLogP of 6.09, 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-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate is sourced from PubChem (CID 146482695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).