N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine

C29H42N4 — CID 57401049

IUPACN,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine
SMILESCN1CCN(CCN2CCC3(N(C)C)CC(c4ccccc4)C2C(c2ccccc2)C3)CC1
InChIInChI=1S/C29H42N4/c1-30(2)29-14-15-33(21-20-32-18-16-31(3)17-19-32)28(26(22-29)24-10-6-4-7-11-24)27(23-29)25-12-8-5-9-13-25/h4-13,26-28H,14-23H2,1-3H3
InChIKeyBUVBJYNPGBWJPU-UHFFFAOYSA-N
MW446.68 g/mol
LogP3.97
Rot. Bonds6

About N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine

N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine (PubChem CID 57401049) has the molecular formula C29H42N4 and a molecular weight of 446.68 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine
PubChem CID57401049
Molecular FormulaC29H42N4
Molecular Weight446.68 g/mol
Exact Mass446.34
IUPAC NameN,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine
SMILESCN1CCN(CCN2CCC3(N(C)C)CC(c4ccccc4)C2C(c2ccccc2)C3)CC1
InChIInChI=1S/C29H42N4/c1-30(2)29-14-15-33(21-20-32-18-16-31(3)17-19-32)28(26(22-29)24-10-6-4-7-11-24)27(23-29)25-12-8-5-9-13-25/h4-13,26-28H,14-23H2,1-3H3
InChIKeyBUVBJYNPGBWJPU-UHFFFAOYSA-N
XLogP3.97
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine with MolForge

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Related Compounds

N,N-dimethyl-7,8-diphenyl-2-(2-piperidin-1-ylethyl)-2-azabicyclo[3.2.2]nonan-5-amine
CID 127048663
N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)propyl]-6,9-diphenyl-3-azabicyclo[3.2.2]nonan-1-amine
CID 127049956
3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one
CID 57397609
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylcyclopropan-1-amine
CID 67065292
7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 22759916
1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
CID 21130153
(2R,6S,7R)-4-(dimethylamino)-2-methyl-6,7-diphenylbicyclo[2.2.2]octan-2-ol
CID 11992127
1-methyl-3-phenylpiperidin-4-ol;hydrochloride
CID 70615066
(3R,4R)-1-methyl-3-phenylpiperidin-4-amine
CID 96750295
trans-(2S,3S)-1,4,7,10-tetramethyl-2,3-diphenyl-1,4,7,10-tetrazacyclododecane
CID 10667503
1-[1-(dimethylamino)-6,9-diphenyl-3-azabicyclo[3.2.2]nonan-3-yl]-2-piperidin-1-ylethanone
CID 127051457
N,N-bis(diphenylphosphanyl)-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 122550633

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine?
The IUPAC name of N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine (CID 57401049) is N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine.
What is the SMILES notation for N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine?
The canonical SMILES for N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine is CN1CCN(CCN2CCC3(N(C)C)CC(c4ccccc4)C2C(c2ccccc2)C3)CC1.
What is the InChIKey of N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine?
The InChIKey is BUVBJYNPGBWJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4/c1-30(2)29-14-15-33(21-20-32-18-16-31(3)17-19-32)28(26(22-29)24-10-6-4-7-11-24)27(23-29)25-12-8-5-9-13-25/h4-13,26-28H,14-23H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine?
N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine has a molecular weight of 446.68 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-5-amine is sourced from PubChem (CID 57401049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).