3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one

C26H30ClN7O4S — CID 171722778

IUPAC3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5ncn(CCN6CCOC6=O)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C26H30ClN7O4S/c1-16-23(28)26(14-38-16)4-6-32(7-5-26)19-12-30-20(13-29-19)39-18-3-2-17-21(22(18)27)24(35)34(15-31-17)9-8-33-10-11-37-25(33)36/h2-3,12-13,15-16,23H,4-11,14,28H2,1H3/t16-,23+/m0/s1
InChIKeyAVGWZQZOJAHIJN-QMHKHESXSA-N
MW572.09 g/mol
LogP2.78
Rot. Bonds6

About 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one

3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 171722778) has the molecular formula C26H30ClN7O4S and a molecular weight of 572.09 g/mol. Its IUPAC name is 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID171722778
Molecular FormulaC26H30ClN7O4S
Molecular Weight572.09 g/mol
Exact Mass571.18
IUPAC Name3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5ncn(CCN6CCOC6=O)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C26H30ClN7O4S/c1-16-23(28)26(14-38-16)4-6-32(7-5-26)19-12-30-20(13-29-19)39-18-3-2-17-21(22(18)27)24(35)34(15-31-17)9-8-33-10-11-37-25(33)36/h2-3,12-13,15-16,23H,4-11,14,28H2,1H3/t16-,23+/m0/s1
InChIKeyAVGWZQZOJAHIJN-QMHKHESXSA-N
XLogP2.78
TPSA128.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.09
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one (CID 171722778) is 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5ncn(CCN6CCOC6=O)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is AVGWZQZOJAHIJN-QMHKHESXSA-N. The full InChI is InChI=1S/C26H30ClN7O4S/c1-16-23(28)26(14-38-16)4-6-32(7-5-26)19-12-30-20(13-29-19)39-18-3-2-17-21(22(18)27)24(35)34(15-31-17)9-8-33-10-11-37-25(33)36/h2-3,12-13,15-16,23H,4-11,14,28H2,1H3/t16-,23+/m0/s1.
What are the key properties of 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 572.09 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 171722778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).