methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate

C29H32N4O4 — CID 58577819

IUPACmethyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)OC)CC4)nc3)cc2O1
InChIInChI=1S/C29H32N4O4/c1-3-24-19-33(29(35)31-23-7-5-4-6-8-23)25-11-9-21(17-26(25)37-24)22-10-12-27(30-18-22)32-15-13-20(14-16-32)28(34)36-2/h4-12,17-18,20,24H,3,13-16,19H2,1-2H3,(H,31,35)
InChIKeyMMNAQLQSJDBEND-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.35
Rot. Bonds5

About methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate

methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 58577819) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID58577819
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Namemethyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)OC)CC4)nc3)cc2O1
InChIInChI=1S/C29H32N4O4/c1-3-24-19-33(29(35)31-23-7-5-4-6-8-23)25-11-9-21(17-26(25)37-24)22-10-12-27(30-18-22)32-15-13-20(14-16-32)28(34)36-2/h4-12,17-18,20,24H,3,13-16,19H2,1-2H3,(H,31,35)
InChIKeyMMNAQLQSJDBEND-UHFFFAOYSA-N
XLogP5.35
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 58577819) is methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate is CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)OC)CC4)nc3)cc2O1.
What is the InChIKey of methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is MMNAQLQSJDBEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-3-24-19-33(29(35)31-23-7-5-4-6-8-23)25-11-9-21(17-26(25)37-24)22-10-12-27(30-18-22)32-15-13-20(14-16-32)28(34)36-2/h4-12,17-18,20,24H,3,13-16,19H2,1-2H3,(H,31,35).
What are the key properties of methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate?
methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 58577819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).