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

C27H28N2O5 — CID 54678130

IUPAC(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILESO=C(Nc1ccccc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIInChI=1S/C27H28N2O5/c30-19-9-8-16-12-20-27(33)13-18(25(32)28-17-4-2-1-3-5-17)22(31)24-26(27,21(16)23(19)34-24)10-11-29(20)14-15-6-7-15/h1-5,8-9,15,20,24,30-31,33H,6-7,10-14H2,(H,28,32)/t20-,24+,26+,27-/m1/s1
InChIKeyNSTMGOHPWGQJAU-GYHUNEDQSA-N
MW460.53 g/mol
LogP3.02
Rot. Bonds4

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

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (PubChem CID 54678130) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
PubChem CID54678130
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILESO=C(Nc1ccccc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIInChI=1S/C27H28N2O5/c30-19-9-8-16-12-20-27(33)13-18(25(32)28-17-4-2-1-3-5-17)22(31)24-26(27,21(16)23(19)34-24)10-11-29(20)14-15-6-7-15/h1-5,8-9,15,20,24,30-31,33H,6-7,10-14H2,(H,28,32)/t20-,24+,26+,27-/m1/s1
InChIKeyNSTMGOHPWGQJAU-GYHUNEDQSA-N
XLogP3.02
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-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)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (CID 54678130) is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-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)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is O=C(Nc1ccccc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1.
What is the InChIKey of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The InChIKey is NSTMGOHPWGQJAU-GYHUNEDQSA-N. The full InChI is InChI=1S/C27H28N2O5/c30-19-9-8-16-12-20-27(33)13-18(25(32)28-17-4-2-1-3-5-17)22(31)24-26(27,21(16)23(19)34-24)10-11-29(20)14-15-6-7-15/h1-5,8-9,15,20,24,30-31,33H,6-7,10-14H2,(H,28,32)/t20-,24+,26+,27-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is sourced from PubChem (CID 54678130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).