3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide

C36H52ClN3O5 — CID 70307330

IUPAC3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CCC(CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C36H52ClN3O5/c1-35(2,34(41)39-22-26-13-17-43-18-14-26)21-30-10-11-31(23-38-30)44-24-27-9-12-33-32(19-27)40(15-6-16-42-4)25-36(3,45-33)28-7-5-8-29(37)20-28/h5,7-9,12,19-20,26,30-31,38H,6,10-11,13-18,21-25H2,1-4H3,(H,39,41)/t30?,31-,36?/m1/s1
InChIKeyFGTCOMOKYCXAJA-RDAJPIIQSA-N
MW642.28 g/mol
LogP6.09
Rot. Bonds13

About 3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide

3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (PubChem CID 70307330) has the molecular formula C36H52ClN3O5 and a molecular weight of 642.28 g/mol. Its IUPAC name is 3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
PubChem CID70307330
Molecular FormulaC36H52ClN3O5
Molecular Weight642.28 g/mol
Exact Mass641.36
IUPAC Name3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CCC(CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C36H52ClN3O5/c1-35(2,34(41)39-22-26-13-17-43-18-14-26)21-30-10-11-31(23-38-30)44-24-27-9-12-33-32(19-27)40(15-6-16-42-4)25-36(3,45-33)28-7-5-8-29(37)20-28/h5,7-9,12,19-20,26,30-31,38H,6,10-11,13-18,21-25H2,1-4H3,(H,39,41)/t30?,31-,36?/m1/s1
InChIKeyFGTCOMOKYCXAJA-RDAJPIIQSA-N
XLogP6.09
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.28
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?
The IUPAC name of 3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (CID 70307330) is 3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.
What is the SMILES notation for 3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?
The canonical SMILES for 3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is COCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CCC(CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21.
What is the InChIKey of 3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?
The InChIKey is FGTCOMOKYCXAJA-RDAJPIIQSA-N. The full InChI is InChI=1S/C36H52ClN3O5/c1-35(2,34(41)39-22-26-13-17-43-18-14-26)21-30-10-11-31(23-38-30)44-24-27-9-12-33-32(19-27)40(15-6-16-42-4)25-36(3,45-33)28-7-5-8-29(37)20-28/h5,7-9,12,19-20,26,30-31,38H,6,10-11,13-18,21-25H2,1-4H3,(H,39,41)/t30?,31-,36?/m1/s1.
What are the key properties of 3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?
3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 642.28 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 70307330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).