1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine

C25H30N6O — CID 134589902

IUPAC1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine
SMILESCN1CCC(N2CC3(CCOCC3)c3ccc(Nc4ncn(-c5ccccc5)n4)cc32)C1
InChIInChI=1S/C25H30N6O/c1-29-12-9-21(16-29)30-17-25(10-13-32-14-11-25)22-8-7-19(15-23(22)30)27-24-26-18-31(28-24)20-5-3-2-4-6-20/h2-8,15,18,21H,9-14,16-17H2,1H3,(H,27,28)
InChIKeyMTBQFJSFHOMQDS-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.58
Rot. Bonds4

About 1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine

1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine (PubChem CID 134589902) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine
PubChem CID134589902
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine
SMILESCN1CCC(N2CC3(CCOCC3)c3ccc(Nc4ncn(-c5ccccc5)n4)cc32)C1
InChIInChI=1S/C25H30N6O/c1-29-12-9-21(16-29)30-17-25(10-13-32-14-11-25)22-8-7-19(15-23(22)30)27-24-26-18-31(28-24)20-5-3-2-4-6-20/h2-8,15,18,21H,9-14,16-17H2,1H3,(H,27,28)
InChIKeyMTBQFJSFHOMQDS-UHFFFAOYSA-N
XLogP3.58
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 134589998
2-N-(2-morpholin-4-ylethyl)-4-N-(1-phenyl-1,2,4-triazol-3-yl)pyridine-2,4-diamine
CID 58883351
N-[3-methoxy-4-[(3R)-oxolan-3-yl]phenyl]-1-phenyl-1,2,4-triazol-3-amine
CID 134589468
2-methyl-5-(oxan-4-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)pyridin-3-amine
CID 134589899
1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 134606156
[2-methoxy-4-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 134589705
N-(3-cyclopropyloxyphenyl)-1-phenyl-1,2,4-triazol-3-amine
CID 134589560
5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]-1-N-(1-phenyl-1,2,4-triazol-3-yl)benzene-1,3-diamine;molecular hydrogen
CID 160752053
1-[(3R)-1-methylpyrrolidin-3-yl]-4-(oxan-4-yl)-2,3-dihydroquinoxaline
CID 175966140
1-phenyl-N-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
CID 11770857
ethane;2-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)pyridin-3-amine;oxolane
CID 142371455
2-methyl-5-[(3R)-oxolan-3-yl]-N-(1-phenyl-1,2,4-triazol-3-yl)pyridin-3-amine
CID 134589760

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine?
The IUPAC name of 1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine (CID 134589902) is 1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine.
What is the SMILES notation for 1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine?
The canonical SMILES for 1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine is CN1CCC(N2CC3(CCOCC3)c3ccc(Nc4ncn(-c5ccccc5)n4)cc32)C1.
What is the InChIKey of 1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine?
The InChIKey is MTBQFJSFHOMQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-29-12-9-21(16-29)30-17-25(10-13-32-14-11-25)22-8-7-19(15-23(22)30)27-24-26-18-31(28-24)20-5-3-2-4-6-20/h2-8,15,18,21H,9-14,16-17H2,1H3,(H,27,28).
What are the key properties of 1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine?
1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine has a molecular weight of 430.56 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-3-yl)-N-(1-phenyl-1,2,4-triazol-3-yl)spiro[2H-indole-3,4'-oxane]-6-amine is sourced from PubChem (CID 134589902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).