(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

C35H50N6O — CID 90256862

IUPAC(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
SMILESCn1ccnc1CN1CCOC[C@H]1Cc1nc2ccccc2n1C1C[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-/m1/s1
InChIKeyKNVZCDCWXGRYIU-YYXNNANGSA-N
MW570.83 g/mol
LogP6.13
Rot. Bonds6

About (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

(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 (PubChem CID 90256862) has the molecular formula C35H50N6O and a molecular weight of 570.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90256862
Molecular FormulaC35H50N6O
Molecular Weight570.83 g/mol
Exact Mass570.40
IUPAC Name(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
SMILESCn1ccnc1CN1CCOC[C@H]1Cc1nc2ccccc2n1C1C[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-/m1/s1
InChIKeyKNVZCDCWXGRYIU-YYXNNANGSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1ccnc1CN1CCOC[C@H]1Cc1nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.
What is the InChIKey of (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?
The InChIKey is KNVZCDCWXGRYIU-YYXNNANGSA-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-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 90256862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).