4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine

C46H47N9O4 — CID 160962041

IUPAC4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine
SMILESCc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CC[C@@H](N)C2)c(-n2nc3ccccc3n2)c1.N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CC[C@@H](N)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H27N5O.C20H20N4O3/c1-17-10-11-25(23(14-17)31-28-21-8-4-5-9-22(21)29-31)32-26-20-7-3-2-6-18(20)15-24(26)30-13-12-19(27)16-30;21-11-13-5-6-19(17(9-13)24(25)26)27-20-16-4-2-1-3-14(16)10-18(20)23-8-7-15(22)12-23/h2-11,14,19,24,26H,12-13,15-16,27H2,1H3;1-6,9,15,18,20H,7-8,10,12,22H2/t19-,24-,26-;15-,18-,20-/m11/s1
InChIKeySXDAHNXMQWMWKV-IRTSDCLOSA-N
MW789.94 g/mol
LogP6.35
Rot. Bonds8

About 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine

4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine (PubChem CID 160962041) has the molecular formula C46H47N9O4 and a molecular weight of 789.94 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine
PubChem CID160962041
Molecular FormulaC46H47N9O4
Molecular Weight789.94 g/mol
Exact Mass789.38
IUPAC Name4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine
SMILESCc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CC[C@@H](N)C2)c(-n2nc3ccccc3n2)c1.N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CC[C@@H](N)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H27N5O.C20H20N4O3/c1-17-10-11-25(23(14-17)31-28-21-8-4-5-9-22(21)29-31)32-26-20-7-3-2-6-18(20)15-24(26)30-13-12-19(27)16-30;21-11-13-5-6-19(17(9-13)24(25)26)27-20-16-4-2-1-3-14(16)10-18(20)23-8-7-15(22)12-23/h2-11,14,19,24,26H,12-13,15-16,27H2,1H3;1-6,9,15,18,20H,7-8,10,12,22H2/t19-,24-,26-;15-,18-,20-/m11/s1
InChIKeySXDAHNXMQWMWKV-IRTSDCLOSA-N
XLogP6.35
TPSA174.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine
CID 53378244
4-[[(1R,2S)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile
CID 167993650
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile
CID 23857731
4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile
CID 67382748
(3R)-1-[(1S,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 67398110
4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
CID 62808322
4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile
CID 58393944
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
1-[(1R,2R)-1-(1H-indol-6-yloxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine
CID 58394158
1-(5-methyl-2-nitrophenyl)piperidin-4-amine
CID 71063718
[2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate
CID 23904253
3-[[2-(3-aminopiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]benzamide
CID 76775087

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine?
The IUPAC name of 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine (CID 160962041) is 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine.
What is the SMILES notation for 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine?
The canonical SMILES for 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine is Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CC[C@@H](N)C2)c(-n2nc3ccccc3n2)c1.N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CC[C@@H](N)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine?
The InChIKey is SXDAHNXMQWMWKV-IRTSDCLOSA-N. The full InChI is InChI=1S/C26H27N5O.C20H20N4O3/c1-17-10-11-25(23(14-17)31-28-21-8-4-5-9-22(21)29-31)32-26-20-7-3-2-6-18(20)15-24(26)30-13-12-19(27)16-30;21-11-13-5-6-19(17(9-13)24(25)26)27-20-16-4-2-1-3-14(16)10-18(20)23-8-7-15(22)12-23/h2-11,14,19,24,26H,12-13,15-16,27H2,1H3;1-6,9,15,18,20H,7-8,10,12,22H2/t19-,24-,26-;15-,18-,20-/m11/s1.
What are the key properties of 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine?
4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine has a molecular weight of 789.94 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 160962041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).