(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

C46H46N4O6 — CID 154709153

IUPAC(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILESCC(C)(NC(=O)C1=C(OCc2ccccc2)C2Oc3c(OCc4ccccc4)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1
InChIInChI=1S/C46H46N4O6/c1-44(2,43-47-41(49-56-43)32-16-10-5-11-17-32)48-42(51)34-25-46(52)36-24-33-20-21-35(53-27-30-12-6-3-7-13-30)39-37(33)45(46,22-23-50(36)26-29-18-19-29)40(55-39)38(34)54-28-31-14-8-4-9-15-31/h3-17,20-21,29,36,40,52H,18-19,22-28H2,1-2H3,(H,48,51)/t36-,40?,45+,46-/m1/s1
InChIKeyGMEOLNYHNQUWHT-QXFCQUDUSA-N
MW750.90 g/mol
LogP7.01
Rot. Bonds12

About (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (PubChem CID 154709153) has the molecular formula C46H46N4O6 and a molecular weight of 750.90 g/mol. Its IUPAC name is (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
PubChem CID154709153
Molecular FormulaC46H46N4O6
Molecular Weight750.90 g/mol
Exact Mass750.34
IUPAC Name(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILESCC(C)(NC(=O)C1=C(OCc2ccccc2)C2Oc3c(OCc4ccccc4)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1
InChIInChI=1S/C46H46N4O6/c1-44(2,43-47-41(49-56-43)32-16-10-5-11-17-32)48-42(51)34-25-46(52)36-24-33-20-21-35(53-27-30-12-6-3-7-13-30)39-37(33)45(46,22-23-50(36)26-29-18-19-29)40(55-39)38(34)54-28-31-14-8-4-9-15-31/h3-17,20-21,29,36,40,52H,18-19,22-28H2,1-2H3,(H,48,51)/t36-,40?,45+,46-/m1/s1
InChIKeyGMEOLNYHNQUWHT-QXFCQUDUSA-N
XLogP7.01
TPSA119.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The IUPAC name of (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (CID 154709153) is (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.
What is the SMILES notation for (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The canonical SMILES for (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is CC(C)(NC(=O)C1=C(OCc2ccccc2)C2Oc3c(OCc4ccccc4)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.
What is the InChIKey of (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The InChIKey is GMEOLNYHNQUWHT-QXFCQUDUSA-N. The full InChI is InChI=1S/C46H46N4O6/c1-44(2,43-47-41(49-56-43)32-16-10-5-11-17-32)48-42(51)34-25-46(52)36-24-33-20-21-35(53-27-30-12-6-3-7-13-30)39-37(33)45(46,22-23-50(36)26-29-18-19-29)40(55-39)38(34)54-28-31-14-8-4-9-15-31/h3-17,20-21,29,36,40,52H,18-19,22-28H2,1-2H3,(H,48,51)/t36-,40?,45+,46-/m1/s1.
What are the key properties of (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide has a molecular weight of 750.90 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7,9-bis(phenylmethoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is sourced from PubChem (CID 154709153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).