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

C29H33Cl2N5O4 — CID 146364373

IUPAC4-[4-[4-[(3S,4S)-4-amino-3-methyl-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)CO[C@@H](C)[C@H]5N)c(C)c3=O)c(Cl)c2Cl)cc1
InChIInChI=1S/C29H33Cl2N5O4/c1-16-26(35-13-11-29(12-14-35)15-39-17(2)25(29)32)34-18(3)36(28(16)38)21-9-10-22(24(31)23(21)30)40-20-7-5-19(6-8-20)27(37)33-4/h5-10,17,25H,11-15,32H2,1-4H3,(H,33,37)/t17-,25+/m0/s1
InChIKeyQGNASPHDTCYUDR-SSOJOUAXSA-N
MW586.52 g/mol
LogP4.64
Rot. Bonds5

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

4-[4-[4-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide (PubChem CID 146364373) has the molecular formula C29H33Cl2N5O4 and a molecular weight of 586.52 g/mol. Its IUPAC name is 4-[4-[4-[(3S,4S)-4-amino-3-methyl-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-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide
PubChem CID146364373
Molecular FormulaC29H33Cl2N5O4
Molecular Weight586.52 g/mol
Exact Mass585.19
IUPAC Name4-[4-[4-[(3S,4S)-4-amino-3-methyl-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)CO[C@@H](C)[C@H]5N)c(C)c3=O)c(Cl)c2Cl)cc1
InChIInChI=1S/C29H33Cl2N5O4/c1-16-26(35-13-11-29(12-14-35)15-39-17(2)25(29)32)34-18(3)36(28(16)38)21-9-10-22(24(31)23(21)30)40-20-7-5-19(6-8-20)27(37)33-4/h5-10,17,25H,11-15,32H2,1-4H3,(H,33,37)/t17-,25+/m0/s1
InChIKeyQGNASPHDTCYUDR-SSOJOUAXSA-N
XLogP4.64
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-[(3S,4S)-4-amino-3-methyl-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-[(3S,4S)-4-amino-3-methyl-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-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide (CID 146364373) is 4-[4-[4-[(3S,4S)-4-amino-3-methyl-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-[(3S,4S)-4-amino-3-methyl-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-[(3S,4S)-4-amino-3-methyl-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)CO[C@@H](C)[C@H]5N)c(C)c3=O)c(Cl)c2Cl)cc1.
What is the InChIKey of 4-[4-[4-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide?
The InChIKey is QGNASPHDTCYUDR-SSOJOUAXSA-N. The full InChI is InChI=1S/C29H33Cl2N5O4/c1-16-26(35-13-11-29(12-14-35)15-39-17(2)25(29)32)34-18(3)36(28(16)38)21-9-10-22(24(31)23(21)30)40-20-7-5-19(6-8-20)27(37)33-4/h5-10,17,25H,11-15,32H2,1-4H3,(H,33,37)/t17-,25+/m0/s1.
What are the key properties of 4-[4-[4-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide?
4-[4-[4-[(3S,4S)-4-amino-3-methyl-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 586.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(3S,4S)-4-amino-3-methyl-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 146364373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).