[(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate

C25H23N3O4 — CID 163150166

IUPAC[(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
SMILESN#Cc1cccc(CN[C@H]2CO[C@H]3[C@H]2OC[C@@H]3OC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C25H23N3O4/c26-12-16-5-3-6-17(11-16)13-27-21-14-30-24-22(15-31-23(21)24)32-25(29)28-20-10-4-8-18-7-1-2-9-19(18)20/h1-11,21-24,27H,13-15H2,(H,28,29)/t21-,22-,23-,24+/m0/s1
InChIKeyNAYVXZSWZRBDIZ-NEWJYFPISA-N
MW429.48 g/mol
LogP3.58
Rot. Bonds5

About [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate

[(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate (PubChem CID 163150166) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
PubChem CID163150166
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name[(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
SMILESN#Cc1cccc(CN[C@H]2CO[C@H]3[C@H]2OC[C@@H]3OC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C25H23N3O4/c26-12-16-5-3-6-17(11-16)13-27-21-14-30-24-22(15-31-23(21)24)32-25(29)28-20-10-4-8-18-7-1-2-9-19(18)20/h1-11,21-24,27H,13-15H2,(H,28,29)/t21-,22-,23-,24+/m0/s1
InChIKeyNAYVXZSWZRBDIZ-NEWJYFPISA-N
XLogP3.58
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate with MolForge

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Related Compounds

[3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 73133620
[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 38345731
[(3S,3aS,6S,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163085776
[(3R,3aR,6R,6aR)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163075021
[3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 73130975
[(3R,3aR,6R,6aR)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163117820
[3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 73133127
[(3S,3aS,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162986917
[(3S,3aS,6S,6aS)-3-(quinolin-8-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 162810406
3-[[[(3S,3aS,6R,6aR)-6-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
CID 162806334
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883344

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate (CID 163150166) is [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate is N#Cc1cccc(CN[C@H]2CO[C@H]3[C@H]2OC[C@@H]3OC(=O)Nc2cccc3ccccc23)c1.
What is the InChIKey of [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
The InChIKey is NAYVXZSWZRBDIZ-NEWJYFPISA-N. The full InChI is InChI=1S/C25H23N3O4/c26-12-16-5-3-6-17(11-16)13-27-21-14-30-24-22(15-31-23(21)24)32-25(29)28-20-10-4-8-18-7-1-2-9-19(18)20/h1-11,21-24,27H,13-15H2,(H,28,29)/t21-,22-,23-,24+/m0/s1.
What are the key properties of [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
[(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate has a molecular weight of 429.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 163150166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).