(3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine

C36H50N4O3 — CID 174066681

IUPAC(3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
SMILESCOc1cc([C@@]23CCC(=NOCCON=C4CC[C@@]5(c6ccc(C)c(C)c6)CCN(C)[C@H]5C4)C[C@@H]2N(C)CC3)ccc1C
InChIInChI=1S/C36H50N4O3/c1-25-7-9-28(21-27(25)3)35-13-11-30(23-33(35)39(4)17-15-35)37-42-19-20-43-38-31-12-14-36(16-18-40(5)34(36)24-31)29-10-8-26(2)32(22-29)41-6/h7-10,21-22,33-34H,11-20,23-24H2,1-6H3/t33-,34-,35-,36-/m0/s1
InChIKeyMKWJSUGQHAVOHV-ZYADHFCISA-N
MW586.82 g/mol
LogP6.32
Rot. Bonds8

About (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine

(3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine (PubChem CID 174066681) has the molecular formula C36H50N4O3 and a molecular weight of 586.82 g/mol. Its IUPAC name is (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine.

Molecular Properties

Compound Name(3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
PubChem CID174066681
Molecular FormulaC36H50N4O3
Molecular Weight586.82 g/mol
Exact Mass586.39
IUPAC Name(3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
SMILESCOc1cc([C@@]23CCC(=NOCCON=C4CC[C@@]5(c6ccc(C)c(C)c6)CCN(C)[C@H]5C4)C[C@@H]2N(C)CC3)ccc1C
InChIInChI=1S/C36H50N4O3/c1-25-7-9-28(21-27(25)3)35-13-11-30(23-33(35)39(4)17-15-35)37-42-19-20-43-38-31-12-14-36(16-18-40(5)34(36)24-31)29-10-8-26(2)32(22-29)41-6/h7-10,21-22,33-34H,11-20,23-24H2,1-6H3/t33-,34-,35-,36-/m0/s1
InChIKeyMKWJSUGQHAVOHV-ZYADHFCISA-N
XLogP6.32
TPSA58.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine with MolForge

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Related Compounds

[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea
CID 174066678
3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066587
(Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 168757514
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine
CID 174066668
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid
CID 168757473
(3aS,7aS)-3a-(3-butoxy-4-methoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 176509980
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 90901794

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine?
The IUPAC name of (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine (CID 174066681) is (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine.
What is the SMILES notation for (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine?
The canonical SMILES for (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine is COc1cc([C@@]23CCC(=NOCCON=C4CC[C@@]5(c6ccc(C)c(C)c6)CCN(C)[C@H]5C4)C[C@@H]2N(C)CC3)ccc1C.
What is the InChIKey of (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine?
The InChIKey is MKWJSUGQHAVOHV-ZYADHFCISA-N. The full InChI is InChI=1S/C36H50N4O3/c1-25-7-9-28(21-27(25)3)35-13-11-30(23-33(35)39(4)17-15-35)37-42-19-20-43-38-31-12-14-36(16-18-40(5)34(36)24-31)29-10-8-26(2)32(22-29)41-6/h7-10,21-22,33-34H,11-20,23-24H2,1-6H3/t33-,34-,35-,36-/m0/s1.
What are the key properties of (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine?
(3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine has a molecular weight of 586.82 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine is sourced from PubChem (CID 174066681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).