trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine

C29H35N7 — CID 89394123

IUPACtrans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine
SMILESNc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4cccc5[nH]ncc45)ccn3)C2)cc1
InChIInChI=1S/C29H35N7/c30-21-10-12-23(13-11-21)36-16-4-5-22(19-36)33-27-7-1-2-8-28(27)34-29-17-20(14-15-31-29)24-6-3-9-26-25(24)18-32-35-26/h3,6,9-15,17-18,22,27-28,33H,1-2,4-5,7-8,16,19,30H2,(H,31,34)(H,32,35)/t22-,27+,28+/m0/s1
InChIKeyZVGYINXBAHIIJY-XDAJTCOGSA-N
MW481.65 g/mol
LogP5.19
Rot. Bonds6

About trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine

trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine (PubChem CID 89394123) has the molecular formula C29H35N7 and a molecular weight of 481.65 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine
PubChem CID89394123
Molecular FormulaC29H35N7
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC Nametrans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine
SMILESNc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4cccc5[nH]ncc45)ccn3)C2)cc1
InChIInChI=1S/C29H35N7/c30-21-10-12-23(13-11-21)36-16-4-5-22(19-36)33-27-7-1-2-8-28(27)34-29-17-20(14-15-31-29)24-6-3-9-26-25(24)18-32-35-26/h3,6,9-15,17-18,22,27-28,33H,1-2,4-5,7-8,16,19,30H2,(H,31,34)(H,32,35)/t22-,27+,28+/m0/s1
InChIKeyZVGYINXBAHIIJY-XDAJTCOGSA-N
XLogP5.19
TPSA94.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine (CID 89394123) is trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine is Nc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4cccc5[nH]ncc45)ccn3)C2)cc1.
What is the InChIKey of trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine?
The InChIKey is ZVGYINXBAHIIJY-XDAJTCOGSA-N. The full InChI is InChI=1S/C29H35N7/c30-21-10-12-23(13-11-21)36-16-4-5-22(19-36)33-27-7-1-2-8-28(27)34-29-17-20(14-15-31-29)24-6-3-9-26-25(24)18-32-35-26/h3,6,9-15,17-18,22,27-28,33H,1-2,4-5,7-8,16,19,30H2,(H,31,34)(H,32,35)/t22-,27+,28+/m0/s1.
What are the key properties of trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine has a molecular weight of 481.65 g/mol, XLogP of 5.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(1H-indazol-4-yl)-2-pyridinyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 89394123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).