(1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H31N7O — CID 176506718

IUPAC(1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1[nH]ncc1CN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2nc[nH]c2C)C1
InChIInChI=1S/C23H31N7O/c1-15-20(7-26-27-15)11-28(3)10-18-4-5-22-19-6-17(9-30(22)23(18)31)8-29(12-19)13-21-16(2)24-14-25-21/h4-5,7,14,17,19H,6,8-13H2,1-3H3,(H,24,25)(H,26,27)/t17-,19+/m0/s1
InChIKeyLZCFHOURJGMXSL-PKOBYXMFSA-N
MW421.55 g/mol
LogP2.16
Rot. Bonds6

About (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176506718) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176506718
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name(1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1[nH]ncc1CN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2nc[nH]c2C)C1
InChIInChI=1S/C23H31N7O/c1-15-20(7-26-27-15)11-28(3)10-18-4-5-22-19-6-17(9-30(22)23(18)31)8-29(12-19)13-21-16(2)24-14-25-21/h4-5,7,14,17,19H,6,8-13H2,1-3H3,(H,24,25)(H,26,27)/t17-,19+/m0/s1
InChIKeyLZCFHOURJGMXSL-PKOBYXMFSA-N
XLogP2.16
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671698
(1R,9S)-11-[(4-chlorophenyl)methyl]-5-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670159
(1R,9S)-5-[(dimethylamino)methyl]-11-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671927
(1R,9S)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501952
(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176503707
2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 175643582
(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645781
(1R,9S)-11-(cyclopentylmethyl)-5-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506816
(1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500565
(1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504863
(1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658589
2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide
CID 172661169

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176506718) is (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1[nH]ncc1CN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2nc[nH]c2C)C1.
What is the InChIKey of (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LZCFHOURJGMXSL-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H31N7O/c1-15-20(7-26-27-15)11-28(3)10-18-4-5-22-19-6-17(9-30(22)23(18)31)8-29(12-19)13-21-16(2)24-14-25-21/h4-5,7,14,17,19H,6,8-13H2,1-3H3,(H,24,25)(H,26,27)/t17-,19+/m0/s1.
What are the key properties of (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 421.55 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176506718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).