(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

C29H34N2O5 — CID 83281016

IUPAC(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(COC2C[C@](OCc3ccccc3C#N)(C(=O)NC3CC3)C[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C29H34N2O5/c1-19-8-10-20(11-9-19)17-33-24-14-29(27(32)31-23-12-13-23,15-25-26(24)36-28(2,3)35-25)34-18-22-7-5-4-6-21(22)16-30/h4-11,23-26H,12-15,17-18H2,1-3H3,(H,31,32)/t24?,25-,26+,29-/m1/s1
InChIKeyKLUSNJOKIQVPNS-CIIYXKIESA-N
MW490.60 g/mol
LogP4.30
Rot. Bonds8

About (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 83281016) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
PubChem CID83281016
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(COC2C[C@](OCc3ccccc3C#N)(C(=O)NC3CC3)C[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C29H34N2O5/c1-19-8-10-20(11-9-19)17-33-24-14-29(27(32)31-23-12-13-23,15-25-26(24)36-28(2,3)35-25)34-18-22-7-5-4-6-21(22)16-30/h4-11,23-26H,12-15,17-18H2,1-3H3,(H,31,32)/t24?,25-,26+,29-/m1/s1
InChIKeyKLUSNJOKIQVPNS-CIIYXKIESA-N
XLogP4.30
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 83281016) is (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is Cc1ccc(COC2C[C@](OCc3ccccc3C#N)(C(=O)NC3CC3)C[C@H]3OC(C)(C)O[C@@H]23)cc1.
What is the InChIKey of (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The InChIKey is KLUSNJOKIQVPNS-CIIYXKIESA-N. The full InChI is InChI=1S/C29H34N2O5/c1-19-8-10-20(11-9-19)17-33-24-14-29(27(32)31-23-12-13-23,15-25-26(24)36-28(2,3)35-25)34-18-22-7-5-4-6-21(22)16-30/h4-11,23-26H,12-15,17-18H2,1-3H3,(H,31,32)/t24?,25-,26+,29-/m1/s1.
What are the key properties of (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-[(4-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 83281016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).