3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine

C35H50N6O — CID 90256863

IUPAC3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine
SMILESCn1ccnc1CN1CCOCC1Cc1nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C35H50N6O/c1-38-14-13-36-35(38)23-39-15-16-42-24-31(39)22-34-37-32-11-4-5-12-33(32)41(34)30-20-27-9-6-10-28(21-30)40(27)29-18-25-7-2-3-8-26(17-25)19-29/h4-5,11-14,25-31H,2-3,6-10,15-24H2,1H3/t25-,26+,27-,28+,29?,30?,31?
InChIKeyKNVZCDCWXGRYIU-UPHHVREASA-N
MW570.83 g/mol
LogP6.13
Rot. Bonds6

About 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine

3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine (PubChem CID 90256863) has the molecular formula C35H50N6O and a molecular weight of 570.83 g/mol. Its IUPAC name is 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine.

Molecular Properties

Compound Name3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine
PubChem CID90256863
Molecular FormulaC35H50N6O
Molecular Weight570.83 g/mol
Exact Mass570.40
IUPAC Name3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine
SMILESCn1ccnc1CN1CCOCC1Cc1nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C35H50N6O/c1-38-14-13-36-35(38)23-39-15-16-42-24-31(39)22-34-37-32-11-4-5-12-33(32)41(34)30-20-27-9-6-10-28(21-30)40(27)29-18-25-7-2-3-8-26(17-25)19-29/h4-5,11-14,25-31H,2-3,6-10,15-24H2,1H3/t25-,26+,27-,28+,29?,30?,31?
InChIKeyKNVZCDCWXGRYIU-UPHHVREASA-N
XLogP6.13
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.83
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-(2-Methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine
CID 146315950
2-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]-1-piperidyl]ethanol
CID 11597237
2-methyl-1-(8-(2-(4-phenyl-1-(pyrimidin-2-yl)piperidin-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)-1H-benzo[d]imidazole
CID 44573097
(E)-N-((4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)(morpholino)methylene)cyanamide
CID 44573336
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole
CID 142541608
1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole
CID 90257196
2-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole
CID 142541542
1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole
CID 142541567
(3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine
CID 90256804
1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole
CID 90256812
2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
CID 90256859
(3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine
CID 90256862

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine?
The IUPAC name of 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine (CID 90256863) is 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine.
What is the SMILES notation for 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine?
The canonical SMILES for 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine is Cn1ccnc1CN1CCOCC1Cc1nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.
What is the InChIKey of 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine?
The InChIKey is KNVZCDCWXGRYIU-UPHHVREASA-N. The full InChI is InChI=1S/C35H50N6O/c1-38-14-13-36-35(38)23-39-15-16-42-24-31(39)22-34-37-32-11-4-5-12-33(32)41(34)30-20-27-9-6-10-28(21-30)40(27)29-18-25-7-2-3-8-26(17-25)19-29/h4-5,11-14,25-31H,2-3,6-10,15-24H2,1H3/t25-,26+,27-,28+,29?,30?,31?.
What are the key properties of 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine?
3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine has a molecular weight of 570.83 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine is sourced from PubChem (CID 90256863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).