N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide

C30H42N4O4 — CID 90092567

IUPACN-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
SMILESCC(CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)C3CCCCC3)cc2CC1=O
InChIInChI=1S/C30H42N4O4/c1-21-17-34(22(2)20-35)29(36)16-25-15-26(32-30(37)24-7-5-4-6-8-24)9-10-27(25)38-28(21)19-33(3)18-23-11-13-31-14-12-23/h9-15,21-22,24,28,35H,4-8,16-20H2,1-3H3,(H,32,37)/t21-,22?,28+/m1/s1
InChIKeyQDCBCYZETULQAH-QOJPQJJPSA-N
MW522.69 g/mol
LogP3.88
Rot. Bonds8

About N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide

N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide (PubChem CID 90092567) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
PubChem CID90092567
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC NameN-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
SMILESCC(CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)C3CCCCC3)cc2CC1=O
InChIInChI=1S/C30H42N4O4/c1-21-17-34(22(2)20-35)29(36)16-25-15-26(32-30(37)24-7-5-4-6-8-24)9-10-27(25)38-28(21)19-33(3)18-23-11-13-31-14-12-23/h9-15,21-22,24,28,35H,4-8,16-20H2,1-3H3,(H,32,37)/t21-,22?,28+/m1/s1
InChIKeyQDCBCYZETULQAH-QOJPQJJPSA-N
XLogP3.88
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
CID 78028968
4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 44617833
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44502992
N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44502871
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44501676
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 54614123
N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44501966
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44500942
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
CID 44619351
1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea
CID 123554420
1-(4-fluorophenyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44500803
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44504164

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide (CID 90092567) is N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide is CC(CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)C3CCCCC3)cc2CC1=O.
What is the InChIKey of N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide?
The InChIKey is QDCBCYZETULQAH-QOJPQJJPSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-21-17-34(22(2)20-35)29(36)16-25-15-26(32-30(37)24-7-5-4-6-8-24)9-10-27(25)38-28(21)19-33(3)18-23-11-13-31-14-12-23/h9-15,21-22,24,28,35H,4-8,16-20H2,1-3H3,(H,32,37)/t21-,22?,28+/m1/s1.
What are the key properties of N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide?
N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide has a molecular weight of 522.69 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide is sourced from PubChem (CID 90092567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).