1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea

C25H32N4O6 — CID 91062006

IUPAC1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)N[C@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(C)[C@@H]2C1
InChIInChI=1S/C25H32N4O6/c1-28-12-11-25(16-5-7-21(34-3)22(13-16)35-4)10-9-17(14-23(25)28)26-24(30)27-19-15-18(29(31)32)6-8-20(19)33-2/h5-8,13,15,17,23H,9-12,14H2,1-4H3,(H2,26,27,30)/t17-,23+,25-/m0/s1
InChIKeyCFYNCMARGDVXTB-YRSQORNKSA-N
MW484.55 g/mol
LogP3.94
Rot. Bonds7

About 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 91062006) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID91062006
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)N[C@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(C)[C@@H]2C1
InChIInChI=1S/C25H32N4O6/c1-28-12-11-25(16-5-7-21(34-3)22(13-16)35-4)10-9-17(14-23(25)28)26-24(30)27-19-15-18(29(31)32)6-8-20(19)33-2/h5-8,13,15,17,23H,9-12,14H2,1-4H3,(H2,26,27,30)/t17-,23+,25-/m0/s1
InChIKeyCFYNCMARGDVXTB-YRSQORNKSA-N
XLogP3.94
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-nitrophenyl)urea
CID 91096851
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dimethylphenyl)urea
CID 90956671
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea
CID 91128366
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-chloro-2-methylphenyl)urea
CID 91160573
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-fluoro-5-methylphenyl)urea
CID 91138765
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dibromo-4-methylphenyl)urea
CID 91054361
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-tert-butylphenyl)urea
CID 91437427
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90857514
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 90955942
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-pyridazin-4-ylurea
CID 91404866

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea (CID 91062006) is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)N[C@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(C)[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is CFYNCMARGDVXTB-YRSQORNKSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-28-12-11-25(16-5-7-21(34-3)22(13-16)35-4)10-9-17(14-23(25)28)26-24(30)27-19-15-18(29(31)32)6-8-20(19)33-2/h5-8,13,15,17,23H,9-12,14H2,1-4H3,(H2,26,27,30)/t17-,23+,25-/m0/s1.
What are the key properties of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea?
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 484.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 91062006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).