4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide

C28H31Cl2N5O4 — CID 146364637

IUPAC4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2ccc(-n3c(C)nc(N4CCC5(CC4)COC[C@H]5N)c(C)c3=O)c(Cl)c2Cl)cc1
InChIInChI=1S/C28H31Cl2N5O4/c1-16-25(34-12-10-28(11-13-34)15-38-14-22(28)31)33-17(2)35(27(16)37)20-8-9-21(24(30)23(20)29)39-19-6-4-18(5-7-19)26(36)32-3/h4-9,22H,10-15,31H2,1-3H3,(H,32,36)/t22-/m1/s1
InChIKeyNLKOHIOJLVQLMJ-JOCHJYFZSA-N
MW572.49 g/mol
LogP4.25
Rot. Bonds5

About 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide

4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide (PubChem CID 146364637) has the molecular formula C28H31Cl2N5O4 and a molecular weight of 572.49 g/mol. Its IUPAC name is 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide
PubChem CID146364637
Molecular FormulaC28H31Cl2N5O4
Molecular Weight572.49 g/mol
Exact Mass571.18
IUPAC Name4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2ccc(-n3c(C)nc(N4CCC5(CC4)COC[C@H]5N)c(C)c3=O)c(Cl)c2Cl)cc1
InChIInChI=1S/C28H31Cl2N5O4/c1-16-25(34-12-10-28(11-13-34)15-38-14-22(28)31)33-17(2)35(27(16)37)20-8-9-21(24(30)23(20)29)39-19-6-4-18(5-7-19)26(36)32-3/h4-9,22H,10-15,31H2,1-3H3,(H,32,36)/t22-/m1/s1
InChIKeyNLKOHIOJLVQLMJ-JOCHJYFZSA-N
XLogP4.25
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide?
The IUPAC name of 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide (CID 146364637) is 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide?
The canonical SMILES for 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide is CNC(=O)c1ccc(Oc2ccc(-n3c(C)nc(N4CCC5(CC4)COC[C@H]5N)c(C)c3=O)c(Cl)c2Cl)cc1.
What is the InChIKey of 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide?
The InChIKey is NLKOHIOJLVQLMJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31Cl2N5O4/c1-16-25(34-12-10-28(11-13-34)15-38-14-22(28)31)33-17(2)35(27(16)37)20-8-9-21(24(30)23(20)29)39-19-6-4-18(5-7-19)26(36)32-3/h4-9,22H,10-15,31H2,1-3H3,(H,32,36)/t22-/m1/s1.
What are the key properties of 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide?
4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide has a molecular weight of 572.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide is sourced from PubChem (CID 146364637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).