bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate

C42H48N10O — CID 139084433

IUPACbis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate
SMILESC[C@H]1CCN(Cc2ccccc2)C[C@H]1n1cnc2cnc3[nH]ccc3c21.C[C@H]1CCN(Cc2ccccc2)C[C@H]1n1cnc2cnc3[nH]ccc3c21.O
InChIInChI=1S/2C21H23N5.H2O/c2*1-15-8-10-25(12-16-5-3-2-4-6-16)13-19(15)26-14-24-18-11-23-21-17(20(18)26)7-9-22-21;/h2*2-7,9,11,14-15,19H,8,10,12-13H2,1H3,(H,22,23);1H2/t2*15-,19+;/m00./s1
InChIKeyCLHZZZTYDUVYGC-POPDLMGSSA-N
MW708.92 g/mol
LogP7.17
Rot. Bonds6

About bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate

bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate (PubChem CID 139084433) has the molecular formula C42H48N10O and a molecular weight of 708.92 g/mol. Its IUPAC name is bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate.

Molecular Properties

Compound Namebis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate
PubChem CID139084433
Molecular FormulaC42H48N10O
Molecular Weight708.92 g/mol
Exact Mass708.40
IUPAC Namebis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate
SMILESC[C@H]1CCN(Cc2ccccc2)C[C@H]1n1cnc2cnc3[nH]ccc3c21.C[C@H]1CCN(Cc2ccccc2)C[C@H]1n1cnc2cnc3[nH]ccc3c21.O
InChIInChI=1S/2C21H23N5.H2O/c2*1-15-8-10-25(12-16-5-3-2-4-6-16)13-19(15)26-14-24-18-11-23-21-17(20(18)26)7-9-22-21;/h2*2-7,9,11,14-15,19H,8,10,12-13H2,1H3,(H,22,23);1H2/t2*15-,19+;/m00./s1
InChIKeyCLHZZZTYDUVYGC-POPDLMGSSA-N
XLogP7.17
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.92
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate with MolForge

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Related Compounds

n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
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CID 44132585
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339438
1-Cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
CID 58395044
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
12-[4-(Piperidin-1-ylmethyl)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44546493
8-(4-methylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299617
8-(4,4-dimethylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299870
3-[4-(3,5,8,10-Tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58395230

Frequently Asked Questions

What is the IUPAC name of bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate?
The IUPAC name of bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate (CID 139084433) is bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate.
What is the SMILES notation for bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate?
The canonical SMILES for bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate is C[C@H]1CCN(Cc2ccccc2)C[C@H]1n1cnc2cnc3[nH]ccc3c21.C[C@H]1CCN(Cc2ccccc2)C[C@H]1n1cnc2cnc3[nH]ccc3c21.O.
What is the InChIKey of bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate?
The InChIKey is CLHZZZTYDUVYGC-POPDLMGSSA-N. The full InChI is InChI=1S/2C21H23N5.H2O/c2*1-15-8-10-25(12-16-5-3-2-4-6-16)13-19(15)26-14-24-18-11-23-21-17(20(18)26)7-9-22-21;/h2*2-7,9,11,14-15,19H,8,10,12-13H2,1H3,(H,22,23);1H2/t2*15-,19+;/m00./s1.
What are the key properties of bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate?
bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate has a molecular weight of 708.92 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene);hydrate is sourced from PubChem (CID 139084433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).