4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid

C30H34N6O5S — CID 146535880

IUPAC4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C30H34N6O5S/c1-18-24(34-28(39)41-29(2,3)4)30(17-40-18)9-13-35(14-10-30)27-33-16-22(25-32-12-15-36(25)27)42-21-8-11-31-23-19(21)6-5-7-20(23)26(37)38/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,39)(H,37,38)/t18-,24+/m0/s1
InChIKeyHZICXPOPWVJSGQ-MHECFPHRSA-N
MW590.71 g/mol
LogP5.03
Rot. Bonds5

About 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid

4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid (PubChem CID 146535880) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid
PubChem CID146535880
Molecular FormulaC30H34N6O5S
Molecular Weight590.71 g/mol
Exact Mass590.23
IUPAC Name4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C30H34N6O5S/c1-18-24(34-28(39)41-29(2,3)4)30(17-40-18)9-13-35(14-10-30)27-33-16-22(25-32-12-15-36(25)27)42-21-8-11-31-23-19(21)6-5-7-20(23)26(37)38/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,39)(H,37,38)/t18-,24+/m0/s1
InChIKeyHZICXPOPWVJSGQ-MHECFPHRSA-N
XLogP5.03
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid?
The IUPAC name of 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid (CID 146535880) is 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid.
What is the SMILES notation for 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid?
The canonical SMILES for 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid?
The InChIKey is HZICXPOPWVJSGQ-MHECFPHRSA-N. The full InChI is InChI=1S/C30H34N6O5S/c1-18-24(34-28(39)41-29(2,3)4)30(17-40-18)9-13-35(14-10-30)27-33-16-22(25-32-12-15-36(25)27)42-21-8-11-31-23-19(21)6-5-7-20(23)26(37)38/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,39)(H,37,38)/t18-,24+/m0/s1.
What are the key properties of 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid?
4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid has a molecular weight of 590.71 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid is sourced from PubChem (CID 146535880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).