(3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine

C23H25Cl2N7 — CID 155447901

IUPAC(3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1CCC2(CCN(c3nc4n[nH]c(-c5cccc(Cl)c5Cl)c4c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C23H25Cl2N7/c1-13-5-6-23(19(13)26)7-10-31(11-8-23)22-28-20-16(21-27-9-12-32(21)22)18(29-30-20)14-3-2-4-15(24)17(14)25/h2-4,9,12-13,19H,5-8,10-11,26H2,1H3,(H,29,30)/t13-,19-/m1/s1
InChIKeyWXWAFTHHNPILSG-BFUOFWGJSA-N
MW470.41 g/mol
LogP4.92
Rot. Bonds2

About (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine

(3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine (PubChem CID 155447901) has the molecular formula C23H25Cl2N7 and a molecular weight of 470.41 g/mol. Its IUPAC name is (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
PubChem CID155447901
Molecular FormulaC23H25Cl2N7
Molecular Weight470.41 g/mol
Exact Mass469.15
IUPAC Name(3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1CCC2(CCN(c3nc4n[nH]c(-c5cccc(Cl)c5Cl)c4c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C23H25Cl2N7/c1-13-5-6-23(19(13)26)7-10-31(11-8-23)22-28-20-16(21-27-9-12-32(21)22)18(29-30-20)14-3-2-4-15(24)17(14)25/h2-4,9,12-13,19H,5-8,10-11,26H2,1H3,(H,29,30)/t13-,19-/m1/s1
InChIKeyWXWAFTHHNPILSG-BFUOFWGJSA-N
XLogP4.92
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine (CID 155447901) is (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine is C[C@@H]1CCC2(CCN(c3nc4n[nH]c(-c5cccc(Cl)c5Cl)c4c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
The InChIKey is WXWAFTHHNPILSG-BFUOFWGJSA-N. The full InChI is InChI=1S/C23H25Cl2N7/c1-13-5-6-23(19(13)26)7-10-31(11-8-23)22-28-20-16(21-27-9-12-32(21)22)18(29-30-20)14-3-2-4-15(24)17(14)25/h2-4,9,12-13,19H,5-8,10-11,26H2,1H3,(H,29,30)/t13-,19-/m1/s1.
What are the key properties of (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
(3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine has a molecular weight of 470.41 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 155447901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).