6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one

C26H28Cl2N4O3 — CID 146364378

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1ccc(Oc2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C26H28Cl2N4O3/c1-16-25(29)26(15-34-16)10-12-31(13-11-26)21-14-22(33)32(17(2)30-21)19-8-9-20(24(28)23(19)27)35-18-6-4-3-5-7-18/h3-9,14,16,25H,10-13,15,29H2,1-2H3/t16-,25+/m0/s1
InChIKeyWBOYYUCAUNUAOS-IVCQMTBJSA-N
MW515.44 g/mol
LogP4.97
Rot. Bonds4

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one (PubChem CID 146364378) has the molecular formula C26H28Cl2N4O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one
PubChem CID146364378
Molecular FormulaC26H28Cl2N4O3
Molecular Weight515.44 g/mol
Exact Mass514.15
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1ccc(Oc2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C26H28Cl2N4O3/c1-16-25(29)26(15-34-16)10-12-31(13-11-26)21-14-22(33)32(17(2)30-21)19-8-9-20(24(28)23(19)27)35-18-6-4-3-5-7-18/h3-9,14,16,25H,10-13,15,29H2,1-2H3/t16-,25+/m0/s1
InChIKeyWBOYYUCAUNUAOS-IVCQMTBJSA-N
XLogP4.97
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one (CID 146364378) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1ccc(Oc2ccccc2)c(Cl)c1Cl.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one?
The InChIKey is WBOYYUCAUNUAOS-IVCQMTBJSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3/c1-16-25(29)26(15-34-16)10-12-31(13-11-26)21-14-22(33)32(17(2)30-21)19-8-9-20(24(28)23(19)27)35-18-6-4-3-5-7-18/h3-9,14,16,25H,10-13,15,29H2,1-2H3/t16-,25+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one has a molecular weight of 515.44 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-4-phenoxyphenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 146364378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).