methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate

C24H30N2O4 — CID 69475107

IUPACmethyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
SMILESCCCCn1c2c(cc(C(=O)N[C@@H](C(=O)OC)c3ccccc3)c1=O)CCCCC2
InChIInChI=1S/C24H30N2O4/c1-3-4-15-26-20-14-10-6-9-13-18(20)16-19(23(26)28)22(27)25-21(24(29)30-2)17-11-7-5-8-12-17/h5,7-8,11-12,16,21H,3-4,6,9-10,13-15H2,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyYPYIXNXPHQHKPI-OAQYLSRUSA-N
MW410.51 g/mol
LogP3.56
Rot. Bonds7

About methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate

methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate (PubChem CID 69475107) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
PubChem CID69475107
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
SMILESCCCCn1c2c(cc(C(=O)N[C@@H](C(=O)OC)c3ccccc3)c1=O)CCCCC2
InChIInChI=1S/C24H30N2O4/c1-3-4-15-26-20-14-10-6-9-13-18(20)16-19(23(26)28)22(27)25-21(24(29)30-2)17-11-7-5-8-12-17/h5,7-8,11-12,16,21H,3-4,6,9-10,13-15H2,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyYPYIXNXPHQHKPI-OAQYLSRUSA-N
XLogP3.56
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 69474412
methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 67520066
methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate
CID 69475449
(2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 69473163
1-butyl-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 67523007
1-butyl-N-(1-hydroxy-3-phenylpropan-2-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 77306566
(2S)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475515
1-butyl-2-oxo-N-(2-phenylethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 23587792
1-butyl-N-[(4-methoxyphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587757
1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70696000
1-butyl-N-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587722
methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 67520068

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate (CID 69475107) is methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate is CCCCn1c2c(cc(C(=O)N[C@@H](C(=O)OC)c3ccccc3)c1=O)CCCCC2.
What is the InChIKey of methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate?
The InChIKey is YPYIXNXPHQHKPI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-3-4-15-26-20-14-10-6-9-13-18(20)16-19(23(26)28)22(27)25-21(24(29)30-2)17-11-7-5-8-12-17/h5,7-8,11-12,16,21H,3-4,6,9-10,13-15H2,1-2H3,(H,25,27)/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate?
methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate has a molecular weight of 410.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate is sourced from PubChem (CID 69475107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).