4-[5-[(3S)-3-methyl-6-[(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 146482836

IUPAC4-[5-[(3S)-3-methyl-6-[(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]1CC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C30H34N6O5S/c1-18-14-30(17-40-18)9-12-35(16-23(30)34-28(39)41-29(2,3)4)27-33-15-22(25-32-11-13-36(25)27)42-21-8-10-31-24-19(21)6-5-7-20(24)26(37)38/h5-8,10-11,13,15,18,23H,9,12,14,16-17H2,1-4H3,(H,34,39)(H,37,38)/t18-,23?,30?/m0/s1
InChIKeyGWPNIRSRCLWBGM-UWTJMQMHSA-N
MW590.71 g/mol
LogP5.03
Rot. Bonds5

About 4-[5-[(3S)-3-methyl-6-[(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)-3-methyl-6-[(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 146482836) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is 4-[5-[(3S)-3-methyl-6-[(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)-3-methyl-6-[(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 CID146482836
Molecular FormulaC30H34N6O5S
Molecular Weight590.71 g/mol
Exact Mass590.23
IUPAC Name4-[5-[(3S)-3-methyl-6-[(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]1CC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C30H34N6O5S/c1-18-14-30(17-40-18)9-12-35(16-23(30)34-28(39)41-29(2,3)4)27-33-15-22(25-32-11-13-36(25)27)42-21-8-10-31-24-19(21)6-5-7-20(24)26(37)38/h5-8,10-11,13,15,18,23H,9,12,14,16-17H2,1-4H3,(H,34,39)(H,37,38)/t18-,23?,30?/m0/s1
InChIKeyGWPNIRSRCLWBGM-UWTJMQMHSA-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)-3-methyl-6-[(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)-3-methyl-6-[(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 146482836) is 4-[5-[(3S)-3-methyl-6-[(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)-3-methyl-6-[(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)-3-methyl-6-[(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]1CC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1.
What is the InChIKey of 4-[5-[(3S)-3-methyl-6-[(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 GWPNIRSRCLWBGM-UWTJMQMHSA-N. The full InChI is InChI=1S/C30H34N6O5S/c1-18-14-30(17-40-18)9-12-35(16-23(30)34-28(39)41-29(2,3)4)27-33-15-22(25-32-11-13-36(25)27)42-21-8-10-31-24-19(21)6-5-7-20(24)26(37)38/h5-8,10-11,13,15,18,23H,9,12,14,16-17H2,1-4H3,(H,34,39)(H,37,38)/t18-,23?,30?/m0/s1.
What are the key properties of 4-[5-[(3S)-3-methyl-6-[(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)-3-methyl-6-[(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)-3-methyl-6-[(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 146482836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).