1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide

C36H46N4O4 — CID 57345704

IUPAC1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
SMILESCC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)C3CCN(C)CC3)cccc2C1=O
InChIInChI=1S/C36H46N4O4/c1-25(2)40-22-26(3)33(24-39(5)23-27-14-16-30(17-15-27)43-29-10-7-6-8-11-29)44-34-31(36(40)42)12-9-13-32(34)37-35(41)28-18-20-38(4)21-19-28/h6-17,25-26,28,33H,18-24H2,1-5H3,(H,37,41)/t26-,33+/m0/s1
InChIKeyDSIHZMSAMFWRMF-OOOSNSGVSA-N
MW598.79 g/mol
LogP6.14
Rot. Bonds9

About 1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide

1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide (PubChem CID 57345704) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
PubChem CID57345704
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
SMILESCC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)C3CCN(C)CC3)cccc2C1=O
InChIInChI=1S/C36H46N4O4/c1-25(2)40-22-26(3)33(24-39(5)23-27-14-16-30(17-15-27)43-29-10-7-6-8-11-29)44-34-31(36(40)42)12-9-13-32(34)37-35(41)28-18-20-38(4)21-19-28/h6-17,25-26,28,33H,18-24H2,1-5H3,(H,37,41)/t26-,33+/m0/s1
InChIKeyDSIHZMSAMFWRMF-OOOSNSGVSA-N
XLogP6.14
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide (CID 57345704) is 1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide is CC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)C3CCN(C)CC3)cccc2C1=O.
What is the InChIKey of 1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?
The InChIKey is DSIHZMSAMFWRMF-OOOSNSGVSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-25(2)40-22-26(3)33(24-39(5)23-27-14-16-30(17-15-27)43-29-10-7-6-8-11-29)44-34-31(36(40)42)12-9-13-32(34)37-35(41)28-18-20-38(4)21-19-28/h6-17,25-26,28,33H,18-24H2,1-5H3,(H,37,41)/t26-,33+/m0/s1.
What are the key properties of 1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?
1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide has a molecular weight of 598.79 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide is sourced from PubChem (CID 57345704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).