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

C29H33ClN2O5 — CID 42811959

IUPAC(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)O[C@@H]2C[C@@](OCc3ccc(C#N)cc3)(C(=O)NCC3CC3)CC(OCc3cccc(Cl)c3)[C@@H]2O1
InChIInChI=1S/C29H33ClN2O5/c1-28(2)36-25-14-29(27(33)32-16-20-8-9-20,35-18-21-10-6-19(15-31)7-11-21)13-24(26(25)37-28)34-17-22-4-3-5-23(30)12-22/h3-7,10-12,20,24-26H,8-9,13-14,16-18H2,1-2H3,(H,32,33)/t24?,25-,26+,29-/m1/s1
InChIKeyPAHMSGJYCFWISL-CIIYXKIESA-N
MW525.05 g/mol
LogP4.89
Rot. Bonds9

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

(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 42811959) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
PubChem CID42811959
Molecular FormulaC29H33ClN2O5
Molecular Weight525.05 g/mol
Exact Mass524.21
IUPAC Name(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)O[C@@H]2C[C@@](OCc3ccc(C#N)cc3)(C(=O)NCC3CC3)CC(OCc3cccc(Cl)c3)[C@@H]2O1
InChIInChI=1S/C29H33ClN2O5/c1-28(2)36-25-14-29(27(33)32-16-20-8-9-20,35-18-21-10-6-19(15-31)7-11-21)13-24(26(25)37-28)34-17-22-4-3-5-23(30)12-22/h3-7,10-12,20,24-26H,8-9,13-14,16-18H2,1-2H3,(H,32,33)/t24?,25-,26+,29-/m1/s1
InChIKeyPAHMSGJYCFWISL-CIIYXKIESA-N
XLogP4.89
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-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,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-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 71956653
(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-[(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,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-[(3-chlorophenyl)methoxy]-7-[(2,3-difluorophenyl)methoxy]-2,2-dimethyl-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811897
(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-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,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,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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 42811959) is (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is CC1(C)O[C@@H]2C[C@@](OCc3ccc(C#N)cc3)(C(=O)NCC3CC3)CC(OCc3cccc(Cl)c3)[C@@H]2O1.
What is the InChIKey of (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The InChIKey is PAHMSGJYCFWISL-CIIYXKIESA-N. The full InChI is InChI=1S/C29H33ClN2O5/c1-28(2)36-25-14-29(27(33)32-16-20-8-9-20,35-18-21-10-6-19(15-31)7-11-21)13-24(26(25)37-28)34-17-22-4-3-5-23(30)12-22/h3-7,10-12,20,24-26H,8-9,13-14,16-18H2,1-2H3,(H,32,33)/t24?,25-,26+,29-/m1/s1.
What are the key properties of (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42811959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).