N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide

C30H33N5O4 — CID 75410831

IUPACN-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide
SMILESCOc1ccc2nc3n(c2c1)[C@@H](CN(Cc1ccc(NC(C)=O)cc1)Cc1ccc(NC(C)=O)cc1)COC3
InChIInChI=1S/C30H33N5O4/c1-20(36)31-24-8-4-22(5-9-24)15-34(16-23-6-10-25(11-7-23)32-21(2)37)17-26-18-39-19-30-33-28-13-12-27(38-3)14-29(28)35(26)30/h4-14,26H,15-19H2,1-3H3,(H,31,36)(H,32,37)/t26-/m0/s1
InChIKeyIOSNPNVQDSTVCJ-SANMLTNESA-N
MW527.63 g/mol
LogP4.74
Rot. Bonds9

About N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide

N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide (PubChem CID 75410831) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide
PubChem CID75410831
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC NameN-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide
SMILESCOc1ccc2nc3n(c2c1)[C@@H](CN(Cc1ccc(NC(C)=O)cc1)Cc1ccc(NC(C)=O)cc1)COC3
InChIInChI=1S/C30H33N5O4/c1-20(36)31-24-8-4-22(5-9-24)15-34(16-23-6-10-25(11-7-23)32-21(2)37)17-26-18-39-19-30-33-28-13-12-27(38-3)14-29(28)35(26)30/h4-14,26H,15-19H2,1-3H3,(H,31,36)(H,32,37)/t26-/m0/s1
InChIKeyIOSNPNVQDSTVCJ-SANMLTNESA-N
XLogP4.74
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide with MolForge

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Related Compounds

N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
CID 75411002
N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]-2,2-dimethylpropan-1-amine
CID 75411042
N-[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]cyclohexanamine
CID 162798412
N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide
CID 75411226
1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
CID 75410950
N-[4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl]acetamide
CID 162808898
1-[4-[[(4S)-8-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]piperidin-1-yl]ethanone
CID 75411085
4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411176
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 162994637
2-methoxy-N-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]benzamide
CID 75410842
1-(8-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 162798405
1-ethyl-3-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
CID 97423461

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide (CID 75410831) is N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide is COc1ccc2nc3n(c2c1)[C@@H](CN(Cc1ccc(NC(C)=O)cc1)Cc1ccc(NC(C)=O)cc1)COC3.
What is the InChIKey of N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide?
The InChIKey is IOSNPNVQDSTVCJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20(36)31-24-8-4-22(5-9-24)15-34(16-23-6-10-25(11-7-23)32-21(2)37)17-26-18-39-19-30-33-28-13-12-27(38-3)14-29(28)35(26)30/h4-14,26H,15-19H2,1-3H3,(H,31,36)(H,32,37)/t26-/m0/s1.
What are the key properties of N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide?
N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide has a molecular weight of 527.63 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-acetamidophenyl)methyl-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 75410831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).