[[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate

C27H30N2O5 — CID 18979124

IUPAC[[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate
SMILESCCNC(=O)ONC(=O)CCCCCC(C1=C(C)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C27H30N2O5/c1-3-28-27(33)34-29-23(30)17-9-5-8-14-20(19-12-6-4-7-13-19)24-18(2)25(31)21-15-10-11-16-22(21)26(24)32/h4,6-7,10-13,15-16,20H,3,5,8-9,14,17H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyAITVVRWWJYTALA-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.89
Rot. Bonds9

About [[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate

[[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate (PubChem CID 18979124) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is [[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate.

Molecular Properties

Compound Name[[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate
PubChem CID18979124
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name[[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate
SMILESCCNC(=O)ONC(=O)CCCCCC(C1=C(C)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C27H30N2O5/c1-3-28-27(33)34-29-23(30)17-9-5-8-14-20(19-12-6-4-7-13-19)24-18(2)25(31)21-15-10-11-16-22(21)26(24)32/h4,6-7,10-13,15-16,20H,3,5,8-9,14,17H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyAITVVRWWJYTALA-UHFFFAOYSA-N
XLogP4.89
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-methoxyphenyl)-N-(2-methoxypropan-2-yloxy)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide
CID 139804751
8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 15229494
[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate
CID 569846
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71479951
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 86304534
N-[(1R)-1-phenylethoxy]decanamide
CID 174849050
3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid
CID 146370179
methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate
CID 70459087
N-(2-amino-2-phenylethyl)hexanamide
CID 55225513
[(2R)-2-(dodecanoylamino)-2-phenylethyl]carbamic acid
CID 67913525
N-(3-amino-3-phenylpropyl)octanamide
CID 80506646

Frequently Asked Questions

What is the IUPAC name of [[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate?
The IUPAC name of [[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate (CID 18979124) is [[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate.
What is the SMILES notation for [[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate?
The canonical SMILES for [[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate is CCNC(=O)ONC(=O)CCCCCC(C1=C(C)C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of [[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate?
The InChIKey is AITVVRWWJYTALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-28-27(33)34-29-23(30)17-9-5-8-14-20(19-12-6-4-7-13-19)24-18(2)25(31)21-15-10-11-16-22(21)26(24)32/h4,6-7,10-13,15-16,20H,3,5,8-9,14,17H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of [[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate?
[[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate has a molecular weight of 462.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoyl]amino] N-ethylcarbamate is sourced from PubChem (CID 18979124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).