(3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide

C37H34N2O4 — CID 11512525

IUPAC(3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide
SMILESCC1(C)O[C@@H]2C=C(C(=O)N(Cc3ccccc3)c3ccccc3)[C@]3(C[C@H]2O1)C(=O)N(Cc1ccccc1)c1ccccc13
InChIInChI=1S/C37H34N2O4/c1-36(2)42-32-22-30(34(40)38(28-18-10-5-11-19-28)24-26-14-6-3-7-15-26)37(23-33(32)43-36)29-20-12-13-21-31(29)39(35(37)41)25-27-16-8-4-9-17-27/h3-22,32-33H,23-25H2,1-2H3/t32-,33-,37-/m1/s1
InChIKeyRQWDREUQLHJXOU-XXUJLVSLSA-N
MW570.69 g/mol
LogP6.55
Rot. Bonds6

About (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide

(3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide (PubChem CID 11512525) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide.

Molecular Properties

Compound Name(3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide
PubChem CID11512525
Molecular FormulaC37H34N2O4
Molecular Weight570.69 g/mol
Exact Mass570.25
IUPAC Name(3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide
SMILESCC1(C)O[C@@H]2C=C(C(=O)N(Cc3ccccc3)c3ccccc3)[C@]3(C[C@H]2O1)C(=O)N(Cc1ccccc1)c1ccccc13
InChIInChI=1S/C37H34N2O4/c1-36(2)42-32-22-30(34(40)38(28-18-10-5-11-19-28)24-26-14-6-3-7-15-26)37(23-33(32)43-36)29-20-12-13-21-31(29)39(35(37)41)25-27-16-8-4-9-17-27/h3-22,32-33H,23-25H2,1-2H3/t32-,33-,37-/m1/s1
InChIKeyRQWDREUQLHJXOU-XXUJLVSLSA-N
XLogP6.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide?
The IUPAC name of (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide (CID 11512525) is (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide.
What is the SMILES notation for (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide?
The canonical SMILES for (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide is CC1(C)O[C@@H]2C=C(C(=O)N(Cc3ccccc3)c3ccccc3)[C@]3(C[C@H]2O1)C(=O)N(Cc1ccccc1)c1ccccc13.
What is the InChIKey of (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide?
The InChIKey is RQWDREUQLHJXOU-XXUJLVSLSA-N. The full InChI is InChI=1S/C37H34N2O4/c1-36(2)42-32-22-30(34(40)38(28-18-10-5-11-19-28)24-26-14-6-3-7-15-26)37(23-33(32)43-36)29-20-12-13-21-31(29)39(35(37)41)25-27-16-8-4-9-17-27/h3-22,32-33H,23-25H2,1-2H3/t32-,33-,37-/m1/s1.
What are the key properties of (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide?
(3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-N,1'-dibenzyl-2,2-dimethyl-2'-oxo-N-phenylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-6,3'-indole]-5-carboxamide is sourced from PubChem (CID 11512525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).