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

C25H32N2O5 — CID 42811967

IUPAC(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESC=CCOC1C[C@](OCc2ccccc2C#N)(C(=O)NCC2CC2)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C25H32N2O5/c1-4-11-29-20-12-25(23(28)27-15-17-9-10-17,13-21-22(20)32-24(2,3)31-21)30-16-19-8-6-5-7-18(19)14-26/h4-8,17,20-22H,1,9-13,15-16H2,2-3H3,(H,27,28)/t20?,21-,22+,25-/m1/s1
InChIKeyUXERBDWGXKSTGB-JLXZOULPSA-N
MW440.54 g/mol
LogP3.22
Rot. Bonds9

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

(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 42811967) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
PubChem CID42811967
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESC=CCOC1C[C@](OCc2ccccc2C#N)(C(=O)NCC2CC2)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C25H32N2O5/c1-4-11-29-20-12-25(23(28)27-15-17-9-10-17,13-21-22(20)32-24(2,3)31-21)30-16-19-8-6-5-7-18(19)14-26/h4-8,17,20-22H,1,9-13,15-16H2,2-3H3,(H,27,28)/t20?,21-,22+,25-/m1/s1
InChIKeyUXERBDWGXKSTGB-JLXZOULPSA-N
XLogP3.22
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 11922801
(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
(3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98421712
(3aR,5R,7aS)-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811960
(3aR,5R,7S,7aS)-7-[(2-cyanophenyl)methoxy]-5-[(3-fluorophenyl)methoxy]-2,2-dimethyl-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304511
(3aR,5R,7S,7aS)-7-[(4-cyanophenyl)methoxy]-N-cyclopropyl-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304209
(3aR,5R,7R,7aS)-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304188
(3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98424663
(3aR,5R,7aS)-N-(cyclopropylmethyl)-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811954
(3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-5-[(2-fluorophenyl)methoxy]-N-(furan-2-ylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811848
(3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304286
(3aR,5R,7S,7aS)-7-[(2,3-difluorophenyl)methoxy]-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304208

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 42811967) is (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-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-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is C=CCOC1C[C@](OCc2ccccc2C#N)(C(=O)NCC2CC2)C[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The InChIKey is UXERBDWGXKSTGB-JLXZOULPSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-4-11-29-20-12-25(23(28)27-15-17-9-10-17,13-21-22(20)32-24(2,3)31-21)30-16-19-8-6-5-7-18(19)14-26/h4-8,17,20-22H,1,9-13,15-16H2,2-3H3,(H,27,28)/t20?,21-,22+,25-/m1/s1.
What are the key properties of (3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 3.22, 9 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-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42811967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).