[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone

C28H34Cl2N4O3 — CID 159079603

IUPAC[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone
SMILESCc1c(Cc2ccc(Cl)c(Cl)c2)nc(C2CC2)nc1C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1
InChIInChI=1S/C28H34Cl2N4O3/c1-17-23(15-18-2-5-21(29)22(30)14-18)31-27(19-3-4-19)32-26(17)28(35)33-9-6-20(7-10-33)34-11-13-37-25-16-36-12-8-24(25)34/h2,5,14,19-20,24-25H,3-4,6-13,15-16H2,1H3/t24-,25+/m1/s1
InChIKeyKAROWFNZTIMHPJ-RPBOFIJWSA-N
MW545.51 g/mol
LogP4.65
Rot. Bonds5

About [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone

[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone (PubChem CID 159079603) has the molecular formula C28H34Cl2N4O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone
PubChem CID159079603
Molecular FormulaC28H34Cl2N4O3
Molecular Weight545.51 g/mol
Exact Mass544.20
IUPAC Name[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone
SMILESCc1c(Cc2ccc(Cl)c(Cl)c2)nc(C2CC2)nc1C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1
InChIInChI=1S/C28H34Cl2N4O3/c1-17-23(15-18-2-5-21(29)22(30)14-18)31-27(19-3-4-19)32-26(17)28(35)33-9-6-20(7-10-33)34-11-13-37-25-16-36-12-8-24(25)34/h2,5,14,19-20,24-25H,3-4,6-13,15-16H2,1H3/t24-,25+/m1/s1
InChIKeyKAROWFNZTIMHPJ-RPBOFIJWSA-N
XLogP4.65
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone?
The IUPAC name of [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone (CID 159079603) is [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone is Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(C2CC2)nc1C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1.
What is the InChIKey of [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone?
The InChIKey is KAROWFNZTIMHPJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H34Cl2N4O3/c1-17-23(15-18-2-5-21(29)22(30)14-18)31-27(19-3-4-19)32-26(17)28(35)33-9-6-20(7-10-33)34-11-13-37-25-16-36-12-8-24(25)34/h2,5,14,19-20,24-25H,3-4,6-13,15-16H2,1H3/t24-,25+/m1/s1.
What are the key properties of [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone?
[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone has a molecular weight of 545.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 159079603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).