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

C29H33ClN4O3 — CID 57345717

IUPACN-[(2S,3S)-2-[[(4-chlorophenyl)methyl-methylamino]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)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
InChIInChI=1S/C29H33ClN4O3/c1-19(2)34-16-20(3)26(18-33(4)17-21-8-10-23(30)11-9-21)37-27-24(29(34)36)6-5-7-25(27)32-28(35)22-12-14-31-15-13-22/h5-15,19-20,26H,16-18H2,1-4H3,(H,32,35)/t20-,26+/m0/s1
InChIKeyGWOTWXPUOHLDRB-RXFWQSSRSA-N
MW521.06 g/mol
LogP5.37
Rot. Bonds7

About N-[(2S,3S)-2-[[(4-chlorophenyl)methyl-methylamino]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-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide (PubChem CID 57345717) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[(4-chlorophenyl)methyl-methylamino]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-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
PubChem CID57345717
Molecular FormulaC29H33ClN4O3
Molecular Weight521.06 g/mol
Exact Mass520.22
IUPAC NameN-[(2S,3S)-2-[[(4-chlorophenyl)methyl-methylamino]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)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
InChIInChI=1S/C29H33ClN4O3/c1-19(2)34-16-20(3)26(18-33(4)17-21-8-10-23(30)11-9-21)37-27-24(29(34)36)6-5-7-25(27)32-28(35)22-12-14-31-15-13-22/h5-15,19-20,26H,16-18H2,1-4H3,(H,32,35)/t20-,26+/m0/s1
InChIKeyGWOTWXPUOHLDRB-RXFWQSSRSA-N
XLogP5.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.37
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-[[(4-chlorophenyl)methyl-methylamino]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-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide (CID 57345717) is N-[(2S,3S)-2-[[(4-chlorophenyl)methyl-methylamino]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-[[(4-chlorophenyl)methyl-methylamino]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-[[(4-chlorophenyl)methyl-methylamino]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)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O.
What is the InChIKey of N-[(2S,3S)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
The InChIKey is GWOTWXPUOHLDRB-RXFWQSSRSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-19(2)34-16-20(3)26(18-33(4)17-21-8-10-23(30)11-9-21)37-27-24(29(34)36)6-5-7-25(27)32-28(35)22-12-14-31-15-13-22/h5-15,19-20,26H,16-18H2,1-4H3,(H,32,35)/t20-,26+/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[(4-chlorophenyl)methyl-methylamino]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-[[(4-chlorophenyl)methyl-methylamino]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 521.06 g/mol, XLogP of 5.37, 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-[[(4-chlorophenyl)methyl-methylamino]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 57345717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).