N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride

C20H32Cl2N4 — CID 154924781

IUPACN-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
SMILESCc1ccc2c(c1)c(CNC1CCC3(CCNCC3)CC1)nn2C.Cl.Cl
InChIInChI=1S/C20H30N4.2ClH/c1-15-3-4-19-17(13-15)18(23-24(19)2)14-22-16-5-7-20(8-6-16)9-11-21-12-10-20;;/h3-4,13,16,21-22H,5-12,14H2,1-2H3;2*1H
InChIKeyAYUQOPHDCSIMNB-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.13
Rot. Bonds3

About N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride

N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride (PubChem CID 154924781) has the molecular formula C20H32Cl2N4 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
PubChem CID154924781
Molecular FormulaC20H32Cl2N4
Molecular Weight399.41 g/mol
Exact Mass398.20
IUPAC NameN-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
SMILESCc1ccc2c(c1)c(CNC1CCC3(CCNCC3)CC1)nn2C.Cl.Cl
InChIInChI=1S/C20H30N4.2ClH/c1-15-3-4-19-17(13-15)18(23-24(19)2)14-22-16-5-7-20(8-6-16)9-11-21-12-10-20;;/h3-4,13,16,21-22H,5-12,14H2,1-2H3;2*1H
InChIKeyAYUQOPHDCSIMNB-UHFFFAOYSA-N
XLogP4.13
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The IUPAC name of N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride (CID 154924781) is N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride.
What is the SMILES notation for N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The canonical SMILES for N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride is Cc1ccc2c(c1)c(CNC1CCC3(CCNCC3)CC1)nn2C.Cl.Cl.
What is the InChIKey of N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The InChIKey is AYUQOPHDCSIMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4.2ClH/c1-15-3-4-19-17(13-15)18(23-24(19)2)14-22-16-5-7-20(8-6-16)9-11-21-12-10-20;;/h3-4,13,16,21-22H,5-12,14H2,1-2H3;2*1H.
What are the key properties of N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride has a molecular weight of 399.41 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride is sourced from PubChem (CID 154924781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).