(1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H36N4O2 — CID 7156392

IUPAC(1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN(C)C)c(=O)n2C3)CC1
InChIInChI=1S/C27H36N4O2/c1-19(32)29-12-10-23(11-13-29)30-15-20-14-22(18-30)26-9-8-25(27(33)31(26)16-20)24-7-5-4-6-21(24)17-28(2)3/h4-9,20,22-23H,10-18H2,1-3H3/t20-,22+/m0/s1
InChIKeyQVHOHUDBAQYGMR-RBBKRZOGSA-N
MW448.61 g/mol
LogP3.01
Rot. Bonds4

About (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7156392) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7156392
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN(C)C)c(=O)n2C3)CC1
InChIInChI=1S/C27H36N4O2/c1-19(32)29-12-10-23(11-13-29)30-15-20-14-22(18-30)26-9-8-25(27(33)31(26)16-20)24-7-5-4-6-21(24)17-28(2)3/h4-9,20,22-23H,10-18H2,1-3H3/t20-,22+/m0/s1
InChIKeyQVHOHUDBAQYGMR-RBBKRZOGSA-N
XLogP3.01
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride
CID 18988167
2-(1-Azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride
CID 18988190
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride
CID 45261034
2-(1-Azabicyclo[2.2.2]octan-3-yl)isoquinolin-1-one;hydrochloride
CID 18988187
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride
CID 45261076
13-[(3-methylpiperidin-1-yl)carbonyl]-5,6,13,13a-tetrahydro-8H-isoquino[3,2-a]isoquinolin-8-one
CID 3245995
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride
CID 45264985
(1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164626178
(1R,5S)-3-(2-fluorobenzoyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 1777955
2-Methylphenyl 2-(2-piperidylethyl)piperidyl ketone
CID 16013953
(1S,5R)-3-(3-phenylpropanoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 928601
13-(4-Methylpiperidine-1-carbonyl)-7,8,12B,13-tetrahydro-5H-6-azatetraphen-5-one
CID 3241378

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7156392) is (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN(C)C)c(=O)n2C3)CC1.
What is the InChIKey of (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QVHOHUDBAQYGMR-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-19(32)29-12-10-23(11-13-29)30-15-20-14-22(18-30)26-9-8-25(27(33)31(26)16-20)24-7-5-4-6-21(24)17-28(2)3/h4-9,20,22-23H,10-18H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 448.61 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7156392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).