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

C29H35N7O3S — CID 146535891

IUPACtert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(N)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H35N7O3S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30/h5-8,11-12,15-16,18,24H,9-10,13-14,17,30H2,1-4H3,(H,34,37)/t18-,24+/m0/s1
InChIKeyVJLWDKBALKWYKL-MHECFPHRSA-N
MW561.71 g/mol
LogP4.91
Rot. Bonds4

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

tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 146535891) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID146535891
Molecular FormulaC29H35N7O3S
Molecular Weight561.71 g/mol
Exact Mass561.25
IUPAC Nametert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(N)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H35N7O3S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30/h5-8,11-12,15-16,18,24H,9-10,13-14,17,30H2,1-4H3,(H,34,37)/t18-,24+/m0/s1
InChIKeyVJLWDKBALKWYKL-MHECFPHRSA-N
XLogP4.91
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 146535891) is tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(N)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is VJLWDKBALKWYKL-MHECFPHRSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30/h5-8,11-12,15-16,18,24H,9-10,13-14,17,30H2,1-4H3,(H,34,37)/t18-,24+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 561.71 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 146535891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).