trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

C34H37N7O — CID 71233313

IUPACtrans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESCc1nnc(-c2ccc(N3CCCC(N[C@@H]4CCCC[C@H]4Nc4cc(-c5cncc6ccccc56)ccn4)C3)cc2)o1
InChIInChI=1S/C34H37N7O/c1-23-39-40-34(42-23)24-12-14-28(15-13-24)41-18-6-8-27(22-41)37-31-10-4-5-11-32(31)38-33-19-25(16-17-36-33)30-21-35-20-26-7-2-3-9-29(26)30/h2-3,7,9,12-17,19-21,27,31-32,37H,4-6,8,10-11,18,22H2,1H3,(H,36,38)/t27?,31-,32-/m1/s1
InChIKeyKNJCNEHWGZSHSC-GICUAZGISA-N
MW559.72 g/mol
LogP6.64
Rot. Bonds7

About trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 71233313) has the molecular formula C34H37N7O and a molecular weight of 559.72 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
PubChem CID71233313
Molecular FormulaC34H37N7O
Molecular Weight559.72 g/mol
Exact Mass559.31
IUPAC Nametrans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESCc1nnc(-c2ccc(N3CCCC(N[C@@H]4CCCC[C@H]4Nc4cc(-c5cncc6ccccc56)ccn4)C3)cc2)o1
InChIInChI=1S/C34H37N7O/c1-23-39-40-34(42-23)24-12-14-28(15-13-24)41-18-6-8-27(22-41)37-31-10-4-5-11-32(31)38-33-19-25(16-17-36-33)30-21-35-20-26-7-2-3-9-29(26)30/h2-3,7,9,12-17,19-21,27,31-32,37H,4-6,8,10-11,18,22H2,1H3,(H,36,38)/t27?,31-,32-/m1/s1
InChIKeyKNJCNEHWGZSHSC-GICUAZGISA-N
XLogP6.64
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (CID 71233313) is trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is Cc1nnc(-c2ccc(N3CCCC(N[C@@H]4CCCC[C@H]4Nc4cc(-c5cncc6ccccc56)ccn4)C3)cc2)o1.
What is the InChIKey of trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The InChIKey is KNJCNEHWGZSHSC-GICUAZGISA-N. The full InChI is InChI=1S/C34H37N7O/c1-23-39-40-34(42-23)24-12-14-28(15-13-24)41-18-6-8-27(22-41)37-31-10-4-5-11-32(31)38-33-19-25(16-17-36-33)30-21-35-20-26-7-2-3-9-29(26)30/h2-3,7,9,12-17,19-21,27,31-32,37H,4-6,8,10-11,18,22H2,1H3,(H,36,38)/t27?,31-,32-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine has a molecular weight of 559.72 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(4-isoquinolin-4-yl-2-pyridinyl)-1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 71233313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).