[(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

C24H29N3O5 — CID 163117034

IUPAC[(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H29N3O5/c1-15(28)17-6-8-18(9-7-17)26-24(29)32-21-14-31-22-20(13-30-23(21)22)25-12-16-4-10-19(11-5-16)27(2)3/h4-11,20-23,25H,12-14H2,1-3H3,(H,26,29)/t20-,21-,22-,23+/m0/s1
InChIKeyAEFOJYBYQVBISH-CWBXHPNXSA-N
MW439.51 g/mol
LogP2.83
Rot. Bonds7

About [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

[(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (PubChem CID 163117034) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
PubChem CID163117034
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name[(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H29N3O5/c1-15(28)17-6-8-18(9-7-17)26-24(29)32-21-14-31-22-20(13-30-23(21)22)25-12-16-4-10-19(11-5-16)27(2)3/h4-11,20-23,25H,12-14H2,1-3H3,(H,26,29)/t20-,21-,22-,23+/m0/s1
InChIKeyAEFOJYBYQVBISH-CWBXHPNXSA-N
XLogP2.83
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate with MolForge

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Related Compounds

[(3R,3aR,6R,6aR)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 162882413
[3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133692
[(3R,3aR,6R,6aR)-3-[(4-acetylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 163167399
[3-(propylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133304
[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133301
[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884146
[(3S,3aR,6R,6aS)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884156
[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884163
[(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884147
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 74700476
[(3S,3aR,6R,6aS)-3-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884154
[(3S,3aS,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162986917

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (CID 163117034) is [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NCc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The InChIKey is AEFOJYBYQVBISH-CWBXHPNXSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-15(28)17-6-8-18(9-7-17)26-24(29)32-21-14-31-22-20(13-30-23(21)22)25-12-16-4-10-19(11-5-16)27(2)3/h4-11,20-23,25H,12-14H2,1-3H3,(H,26,29)/t20-,21-,22-,23+/m0/s1.
What are the key properties of [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
[(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate has a molecular weight of 439.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 163117034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).