(1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H28N6OS — CID 176502019

IUPAC(1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(Cc1cnn(C)c1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cscn2)C1
InChIInChI=1S/C22H28N6OS/c1-25(7-17-6-24-26(2)8-17)11-18-3-4-21-19-5-16(10-28(21)22(18)29)9-27(12-19)13-20-14-30-15-23-20/h3-4,6,8,14-16,19H,5,7,9-13H2,1-2H3/t16-,19+/m0/s1
InChIKeyJAWBFOITIPLRON-QFBILLFUSA-N
MW424.57 g/mol
LogP2.29
Rot. Bonds6

About (1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176502019) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is (1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176502019
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name(1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(Cc1cnn(C)c1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cscn2)C1
InChIInChI=1S/C22H28N6OS/c1-25(7-17-6-24-26(2)8-17)11-18-3-4-21-19-5-16(10-28(21)22(18)29)9-27(12-19)13-20-14-30-15-23-20/h3-4,6,8,14-16,19H,5,7,9-13H2,1-2H3/t16-,19+/m0/s1
InChIKeyJAWBFOITIPLRON-QFBILLFUSA-N
XLogP2.29
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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-[[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)-5-[[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504967
(1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896984
(1R,9S)-5-[(4-acetylpiperazin-1-yl)methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500992
(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)-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)-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
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-[(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)-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
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)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176502019) is (1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(Cc1cnn(C)c1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cscn2)C1.
What is the InChIKey of (1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JAWBFOITIPLRON-QFBILLFUSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-25(7-17-6-24-26(2)8-17)11-18-3-4-21-19-5-16(10-28(21)22(18)29)9-27(12-19)13-20-14-30-15-23-20/h3-4,6,8,14-16,19H,5,7,9-13H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 424.57 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176502019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).