(4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

C28H27N3O5 — CID 54718272

IUPAC(4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILESN#Cc1ccc(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)cc1
InChIInChI=1S/C28H27N3O5/c29-13-15-3-6-18(7-4-15)30-26(34)19-12-28(35)21-11-17-5-8-20(32)24-22(17)27(28,25(36-24)23(19)33)9-10-31(21)14-16-1-2-16/h3-8,16,21,25,32-33,35H,1-2,9-12,14H2,(H,30,34)/t21-,25+,27+,28-/m1/s1
InChIKeyLVONLGQOYIILGN-NZHOUOPXSA-N
MW485.54 g/mol
LogP2.89
Rot. Bonds4

About (4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

(4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (PubChem CID 54718272) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
PubChem CID54718272
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILESN#Cc1ccc(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)cc1
InChIInChI=1S/C28H27N3O5/c29-13-15-3-6-18(7-4-15)30-26(34)19-12-28(35)21-11-17-5-8-20(32)24-22(17)27(28,25(36-24)23(19)33)9-10-31(21)14-16-1-2-16/h3-8,16,21,25,32-33,35H,1-2,9-12,14H2,(H,30,34)/t21-,25+,27+,28-/m1/s1
InChIKeyLVONLGQOYIILGN-NZHOUOPXSA-N
XLogP2.89
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-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,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The IUPAC name of (4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (CID 54718272) is (4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.
What is the SMILES notation for (4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The canonical SMILES for (4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is N#Cc1ccc(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)cc1.
What is the InChIKey of (4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The InChIKey is LVONLGQOYIILGN-NZHOUOPXSA-N. The full InChI is InChI=1S/C28H27N3O5/c29-13-15-3-6-18(7-4-15)30-26(34)19-12-28(35)21-11-17-5-8-20(32)24-22(17)27(28,25(36-24)23(19)33)9-10-31(21)14-16-1-2-16/h3-8,16,21,25,32-33,35H,1-2,9-12,14H2,(H,30,34)/t21-,25+,27+,28-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
(4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 2.89, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-N-(4-cyanophenyl)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is sourced from PubChem (CID 54718272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).