3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride

C18H23Cl2N5O — CID 66959414

IUPAC3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
SMILESCl.Cl.NC12CC3CC(C1)C(n1c(=O)[nH]c4cnc5[nH]ccc5c41)C(C3)C2
InChIInChI=1S/C18H21N5O.2ClH/c19-18-5-9-3-10(6-18)14(11(4-9)7-18)23-15-12-1-2-20-16(12)21-8-13(15)22-17(23)24;;/h1-2,8-11,14H,3-7,19H2,(H,20,21)(H,22,24);2*1H
InChIKeyUNHCRCGJTUBCLQ-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.13
Rot. Bonds1

About 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride

3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride (PubChem CID 66959414) has the molecular formula C18H23Cl2N5O and a molecular weight of 396.32 g/mol. Its IUPAC name is 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride.

Molecular Properties

Compound Name3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
PubChem CID66959414
Molecular FormulaC18H23Cl2N5O
Molecular Weight396.32 g/mol
Exact Mass395.13
IUPAC Name3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
SMILESCl.Cl.NC12CC3CC(C1)C(n1c(=O)[nH]c4cnc5[nH]ccc5c41)C(C3)C2
InChIInChI=1S/C18H21N5O.2ClH/c19-18-5-9-3-10(6-18)14(11(4-9)7-18)23-15-12-1-2-20-16(12)21-8-13(15)22-17(23)24;;/h1-2,8-11,14H,3-7,19H2,(H,20,21)(H,22,24);2*1H
InChIKeyUNHCRCGJTUBCLQ-UHFFFAOYSA-N
XLogP3.13
TPSA92.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride with MolForge

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Related Compounds

3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
CID 67277965
3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 15953425
3-[(1R,3R)-3-(hydroxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67277690
3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278113
3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278332
3-[(1R,3S)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)cyclohexyl]prop-2-enoic acid
CID 91058422
3-oxo-3-[(3S)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]propanenitrile
CID 67278525
(3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
CID 66726973
4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
CID 66727116
ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane
CID 143393034
6-[(3R)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 67278487
1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 15953429

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride?
The IUPAC name of 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride (CID 66959414) is 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride.
What is the SMILES notation for 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride?
The canonical SMILES for 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride is Cl.Cl.NC12CC3CC(C1)C(n1c(=O)[nH]c4cnc5[nH]ccc5c41)C(C3)C2.
What is the InChIKey of 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride?
The InChIKey is UNHCRCGJTUBCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.2ClH/c19-18-5-9-3-10(6-18)14(11(4-9)7-18)23-15-12-1-2-20-16(12)21-8-13(15)22-17(23)24;;/h1-2,8-11,14H,3-7,19H2,(H,20,21)(H,22,24);2*1H.
What are the key properties of 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride?
3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride has a molecular weight of 396.32 g/mol, XLogP of 3.13, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride is sourced from PubChem (CID 66959414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).