N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride

C18H30Cl2N4O3S — CID 172911829

IUPACN-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)NC1CCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1.Cl.Cl
InChIInChI=1S/C18H28N4O3S.2ClH/c1-26(24,25)20-16-4-6-21(7-5-16)12-14-2-3-17-15-8-13(9-19-10-15)11-22(17)18(14)23;;/h2-3,13,15-16,19-20H,4-12H2,1H3;2*1H/t13-,15+;;/m0../s1
InChIKeyIHRSUBOTEBXXBQ-XITMACKWSA-N
MW453.44 g/mol
LogP0.91
Rot. Bonds4

About N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride

N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride (PubChem CID 172911829) has the molecular formula C18H30Cl2N4O3S and a molecular weight of 453.44 g/mol. Its IUPAC name is N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride
PubChem CID172911829
Molecular FormulaC18H30Cl2N4O3S
Molecular Weight453.44 g/mol
Exact Mass452.14
IUPAC NameN-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)NC1CCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1.Cl.Cl
InChIInChI=1S/C18H28N4O3S.2ClH/c1-26(24,25)20-16-4-6-21(7-5-16)12-14-2-3-17-15-8-13(9-19-10-15)11-22(17)18(14)23;;/h2-3,13,15-16,19-20H,4-12H2,1H3;2*1H/t13-,15+;;/m0../s1
InChIKeyIHRSUBOTEBXXBQ-XITMACKWSA-N
XLogP0.91
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride with MolForge

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Related Compounds

(1R,9S)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896304
(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896265
(1R,9S)-5-[(4-cyclohexylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897543
N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 172911962
(1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172659795
(1R,9S)-5-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897412
(1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172912317
(1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896597
(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172911269
(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660130
(1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669025
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 47134698

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride (CID 172911829) is N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride is CS(=O)(=O)NC1CCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1.Cl.Cl.
What is the InChIKey of N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride?
The InChIKey is IHRSUBOTEBXXBQ-XITMACKWSA-N. The full InChI is InChI=1S/C18H28N4O3S.2ClH/c1-26(24,25)20-16-4-6-21(7-5-16)12-14-2-3-17-15-8-13(9-19-10-15)11-22(17)18(14)23;;/h2-3,13,15-16,19-20H,4-12H2,1H3;2*1H/t13-,15+;;/m0../s1.
What are the key properties of N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride?
N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride has a molecular weight of 453.44 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 172911829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).