(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

C24H30N2O5 — CID 11922801

IUPAC(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
SMILESC=CCO[C@H]1C[C@](OCc2ccccc2C#N)(C(=O)NC2CC2)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H30N2O5/c1-4-11-28-19-12-24(22(27)26-18-9-10-18,13-20-21(19)31-23(2,3)30-20)29-15-17-8-6-5-7-16(17)14-25/h4-8,18-21H,1,9-13,15H2,2-3H3,(H,26,27)/t19-,20+,21-,24+/m0/s1
InChIKeyHEJUDIFPALNXIU-SEDAZVQISA-N
MW426.51 g/mol
LogP2.98
Rot. Bonds8

About (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

(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 (PubChem CID 11922801) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11922801
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(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
SMILESC=CCO[C@H]1C[C@](OCc2ccccc2C#N)(C(=O)NC2CC2)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H30N2O5/c1-4-11-28-19-12-24(22(27)26-18-9-10-18,13-20-21(19)31-23(2,3)30-20)29-15-17-8-6-5-7-16(17)14-25/h4-8,18-21H,1,9-13,15H2,2-3H3,(H,26,27)/t19-,20+,21-,24+/m0/s1
InChIKeyHEJUDIFPALNXIU-SEDAZVQISA-N
XLogP2.98
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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)-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)-7-[(3-chlorophenyl)methoxy]-N-cyclopropyl-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304053
(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)-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,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
(3aR,5R,7S,7aS)-7-(cyclopropylmethoxy)-5-[(4-fluorophenyl)methoxy]-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 11922714
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCO[C@H]1C[C@](OCc2ccccc2C#N)(C(=O)NC2CC2)C[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is HEJUDIFPALNXIU-SEDAZVQISA-N. The full InChI is InChI=1S/C24H30N2O5/c1-4-11-28-19-12-24(22(27)26-18-9-10-18,13-20-21(19)31-23(2,3)30-20)29-15-17-8-6-5-7-16(17)14-25/h4-8,18-21H,1,9-13,15H2,2-3H3,(H,26,27)/t19-,20+,21-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11922801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).