tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate

C29H34N6O2S — CID 146535886

IUPACtert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc4ccccc34)c3nccn13)CC2
InChIInChI=1S/C29H34N6O2S/c1-28(2,3)37-27(36)33-24-9-6-11-29(24)12-16-34(17-13-29)26-32-19-23(25-31-15-18-35(25)26)38-22-10-14-30-21-8-5-4-7-20(21)22/h4-5,7-8,10,14-15,18-19,24H,6,9,11-13,16-17H2,1-3H3,(H,33,36)/t24-/m1/s1
InChIKeyWKEYVXQXAIMQCR-XMMPIXPASA-N
MW530.70 g/mol
LogP6.09
Rot. Bonds4

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

tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 146535886) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID146535886
Molecular FormulaC29H34N6O2S
Molecular Weight530.70 g/mol
Exact Mass530.25
IUPAC Nametert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc4ccccc34)c3nccn13)CC2
InChIInChI=1S/C29H34N6O2S/c1-28(2,3)37-27(36)33-24-9-6-11-29(24)12-16-34(17-13-29)26-32-19-23(25-31-15-18-35(25)26)38-22-10-14-30-21-8-5-4-7-20(21)22/h4-5,7-8,10,14-15,18-19,24H,6,9,11-13,16-17H2,1-3H3,(H,33,36)/t24-/m1/s1
InChIKeyWKEYVXQXAIMQCR-XMMPIXPASA-N
XLogP6.09
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate (CID 146535886) is tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc4ccccc34)c3nccn13)CC2.
What is the InChIKey of tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is WKEYVXQXAIMQCR-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-28(2,3)37-27(36)33-24-9-6-11-29(24)12-16-34(17-13-29)26-32-19-23(25-31-15-18-35(25)26)38-22-10-14-30-21-8-5-4-7-20(21)22/h4-5,7-8,10,14-15,18-19,24H,6,9,11-13,16-17H2,1-3H3,(H,33,36)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 530.70 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-8-(8-quinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 146535886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).