4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C27H34N2O7 — CID 3523922

IUPAC4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC(C)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H34N2O7/c1-14(2)18(23(30)28-17-13-9-11-15-10-7-8-12-16(15)17)29-24(31)21-19-20(34-26(3,4)33-19)22-25(32-21)36-27(5,6)35-22/h7-14,18-22,25H,1-6H3,(H,28,30)(H,29,31)
InChIKeyWOZSVUPWCKJOCB-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.32
Rot. Bonds5

About 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 3523922) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID3523922
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC(C)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H34N2O7/c1-14(2)18(23(30)28-17-13-9-11-15-10-7-8-12-16(15)17)29-24(31)21-19-20(34-26(3,4)33-19)22-25(32-21)36-27(5,6)35-22/h7-14,18-22,25H,1-6H3,(H,28,30)(H,29,31)
InChIKeyWOZSVUPWCKJOCB-UHFFFAOYSA-N
XLogP3.32
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Related Compounds

(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 162883392
N-[1-(2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3523918
4,4,11,11-tetramethyl-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3839876
(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163054257
(1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11874612
CID 2265261
CID 2265261
4-methyl-2-[[3-methyl-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]butanoyl]amino]pentanoic acid
CID 3148002
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124832984
methyl 2-[[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]benzoate
CID 124711026
(1R,2R,6S,8R,9S)-N-(2-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11905437
3-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoic acid
CID 2129839

Frequently Asked Questions

What is the IUPAC name of 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 3523922) is 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CC(C)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is WOZSVUPWCKJOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-14(2)18(23(30)28-17-13-9-11-15-10-7-8-12-16(15)17)29-24(31)21-19-20(34-26(3,4)33-19)22-25(32-21)36-27(5,6)35-22/h7-14,18-22,25H,1-6H3,(H,28,30)(H,29,31).
What are the key properties of 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 3523922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).