(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

C22H27N7O — CID 172671927

IUPAC(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
SMILESCN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C22H27N7O/c1-27(2)13-18-7-8-20-19-9-16(12-29(20)22(18)30)11-28(14-19)10-15-3-5-17(6-4-15)21-23-25-26-24-21/h3-8,16,19H,9-14H2,1-2H3,(H,23,24,25,26)/t16-,19+/m0/s1
InChIKeyKJIGAHYAMCOHCB-QFBILLFUSA-N
MW405.51 g/mol
LogP1.71
Rot. Bonds5

About (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

(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 (PubChem CID 172671927) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172671927
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name(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
SMILESCN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C22H27N7O/c1-27(2)13-18-7-8-20-19-9-16(12-29(20)22(18)30)11-28(14-19)10-15-3-5-17(6-4-15)21-23-25-26-24-21/h3-8,16,19H,9-14H2,1-2H3,(H,23,24,25,26)/t16-,19+/m0/s1
InChIKeyKJIGAHYAMCOHCB-QFBILLFUSA-N
XLogP1.71
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-[[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
(1S,9S)-11-[[4-(diethylamino)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117834
11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523004
(1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673553
4-methyl-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperidine
CID 3244608
(1R,9S)-11-[(2-methylsulfanylpyrimidin-5-yl)methyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655283
(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
(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885351
N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide
CID 162982002
(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
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ccc(-c3nn[nH]n3)cc2)C1.
What is the InChIKey of (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?
The InChIKey is KJIGAHYAMCOHCB-QFBILLFUSA-N. The full InChI is InChI=1S/C22H27N7O/c1-27(2)13-18-7-8-20-19-9-16(12-29(20)22(18)30)11-28(14-19)10-15-3-5-17(6-4-15)21-23-25-26-24-21/h3-8,16,19H,9-14H2,1-2H3,(H,23,24,25,26)/t16-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.51 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172671927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).