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

C29H34N4O3 — CID 57345719

IUPACN-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
SMILESCC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
InChIInChI=1S/C29H34N4O3/c1-20(2)33-17-21(3)26(19-32(4)18-22-9-6-5-7-10-22)36-27-24(29(33)35)11-8-12-25(27)31-28(34)23-13-15-30-16-14-23/h5-16,20-21,26H,17-19H2,1-4H3,(H,31,34)/t21-,26+/m0/s1
InChIKeyYRGKFZDJXGMQQS-HFZDXXHNSA-N
MW486.62 g/mol
LogP4.71
Rot. Bonds7

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

N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide (PubChem CID 57345719) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
PubChem CID57345719
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC NameN-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
SMILESCC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
InChIInChI=1S/C29H34N4O3/c1-20(2)33-17-21(3)26(19-32(4)18-22-9-6-5-7-10-22)36-27-24(29(33)35)11-8-12-25(27)31-28(34)23-13-15-30-16-14-23/h5-16,20-21,26H,17-19H2,1-4H3,(H,31,34)/t21-,26+/m0/s1
InChIKeyYRGKFZDJXGMQQS-HFZDXXHNSA-N
XLogP4.71
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide (CID 57345719) is N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide is CC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O.
What is the InChIKey of N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
The InChIKey is YRGKFZDJXGMQQS-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-20(2)33-17-21(3)26(19-32(4)18-22-9-6-5-7-10-22)36-27-24(29(33)35)11-8-12-25(27)31-28(34)23-13-15-30-16-14-23/h5-16,20-21,26H,17-19H2,1-4H3,(H,31,34)/t21-,26+/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide is sourced from PubChem (CID 57345719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).