cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine

C27H36N6O — CID 167502466

IUPACcycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine
SMILESC1CCCCCC1.CC.CNc1ccc(-c2ccc(-c3ccnc(OC)c3)c3cn[nH]c23)nn1
InChIInChI=1S/C18H16N6O.C7H14.C2H6/c1-19-16-6-5-15(22-23-16)13-4-3-12(14-10-21-24-18(13)14)11-7-8-20-17(9-11)25-2;1-2-4-6-7-5-3-1;1-2/h3-10H,1-2H3,(H,19,23)(H,21,24);1-7H2;1-2H3
InChIKeyVLMWNBQJOZNWRB-UHFFFAOYSA-N
MW460.63 g/mol
LogP6.89
Rot. Bonds4

About cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine

cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine (PubChem CID 167502466) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine.

Molecular Properties

Compound Namecycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine
PubChem CID167502466
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Namecycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine
SMILESC1CCCCCC1.CC.CNc1ccc(-c2ccc(-c3ccnc(OC)c3)c3cn[nH]c23)nn1
InChIInChI=1S/C18H16N6O.C7H14.C2H6/c1-19-16-6-5-15(22-23-16)13-4-3-12(14-10-21-24-18(13)14)11-7-8-20-17(9-11)25-2;1-2-4-6-7-5-3-1;1-2/h3-10H,1-2H3,(H,19,23)(H,21,24);1-7H2;1-2H3
InChIKeyVLMWNBQJOZNWRB-UHFFFAOYSA-N
XLogP6.89
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine?
The IUPAC name of cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine (CID 167502466) is cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine.
What is the SMILES notation for cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine?
The canonical SMILES for cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine is C1CCCCCC1.CC.CNc1ccc(-c2ccc(-c3ccnc(OC)c3)c3cn[nH]c23)nn1.
What is the InChIKey of cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine?
The InChIKey is VLMWNBQJOZNWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O.C7H14.C2H6/c1-19-16-6-5-15(22-23-16)13-4-3-12(14-10-21-24-18(13)14)11-7-8-20-17(9-11)25-2;1-2-4-6-7-5-3-1;1-2/h3-10H,1-2H3,(H,19,23)(H,21,24);1-7H2;1-2H3.
What are the key properties of cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine?
cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine has a molecular weight of 460.63 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane;ethane;6-[4-(2-methoxy-4-pyridinyl)-1H-indazol-7-yl]-N-methylpyridazin-3-amine is sourced from PubChem (CID 167502466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).