N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

C25H35NO5 — CID 110134497

IUPACN-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCOc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)cc2c1OCCO2
InChIInChI=1S/C25H35NO5/c1-14(2)22(27)26-23-24(3,4)16-12-17-20(30-7-6-25(17,23)13-16)15-10-18(28-5)21-19(11-15)29-8-9-31-21/h10-11,14,16-17,20,23H,6-9,12-13H2,1-5H3,(H,26,27)/t16-,17-,20-,23+,25?/m1/s1
InChIKeyJVTZOSHOBJHUAK-DDCPQAAUSA-N
MW429.56 g/mol
LogP4.12
Rot. Bonds4

About N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (PubChem CID 110134497) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
PubChem CID110134497
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC NameN-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCOc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)cc2c1OCCO2
InChIInChI=1S/C25H35NO5/c1-14(2)22(27)26-23-24(3,4)16-12-17-20(30-7-6-25(17,23)13-16)15-10-18(28-5)21-19(11-15)29-8-9-31-21/h10-11,14,16-17,20,23H,6-9,12-13H2,1-5H3,(H,26,27)/t16-,17-,20-,23+,25?/m1/s1
InChIKeyJVTZOSHOBJHUAK-DDCPQAAUSA-N
XLogP4.12
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (CID 110134497) is N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is COc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)cc2c1OCCO2.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The InChIKey is JVTZOSHOBJHUAK-DDCPQAAUSA-N. The full InChI is InChI=1S/C25H35NO5/c1-14(2)22(27)26-23-24(3,4)16-12-17-20(30-7-6-25(17,23)13-16)15-10-18(28-5)21-19(11-15)29-8-9-31-21/h10-11,14,16-17,20,23H,6-9,12-13H2,1-5H3,(H,26,27)/t16-,17-,20-,23+,25?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide has a molecular weight of 429.56 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is sourced from PubChem (CID 110134497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).