3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C24H29N5O3 — CID 44512588

IUPAC3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCOc1cc(CNC2CCN(CC3Cn4c(=O)ccc5ncc(=O)n3c54)CC2)ccc1C
InChIInChI=1S/C24H29N5O3/c1-16-3-4-17(11-21(16)32-2)12-25-18-7-9-27(10-8-18)14-19-15-28-22(30)6-5-20-24(28)29(19)23(31)13-26-20/h3-6,11,13,18-19,25H,7-10,12,14-15H2,1-2H3
InChIKeyFROBZGZQIUQPIN-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.68
Rot. Bonds6

About 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 44512588) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID44512588
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCOc1cc(CNC2CCN(CC3Cn4c(=O)ccc5ncc(=O)n3c54)CC2)ccc1C
InChIInChI=1S/C24H29N5O3/c1-16-3-4-17(11-21(16)32-2)12-25-18-7-9-27(10-8-18)14-19-15-28-22(30)6-5-20-24(28)29(19)23(31)13-26-20/h3-6,11,13,18-19,25H,7-10,12,14-15H2,1-2H3
InChIKeyFROBZGZQIUQPIN-UHFFFAOYSA-N
XLogP1.68
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione with MolForge

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Related Compounds

3-[[4-[(4-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44516648
5-[[[1-[[(3R)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl]methyl]piperidin-4-yl]amino]methyl]-2-fluorobenzonitrile
CID 44515098
(2R)-2-[[4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44515395
(2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68598843
(3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 70840246
(2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44513250
(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 59351838
3-[[4-[[(Z)-3-(3-fluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44515360
3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide
CID 67043924
[(3S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl]methyl methanesulfonate
CID 59351837
(2R)-2-[[4-(5,6,7,8-tetrahydroisoquinolin-3-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 25101724
(2R)-2-[[4-(3,4-dihydro-2H-chromen-7-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68597820

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 44512588) is 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is COc1cc(CNC2CCN(CC3Cn4c(=O)ccc5ncc(=O)n3c54)CC2)ccc1C.
What is the InChIKey of 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is FROBZGZQIUQPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-16-3-4-17(11-21(16)32-2)12-25-18-7-9-27(10-8-18)14-19-15-28-22(30)6-5-20-24(28)29(19)23(31)13-26-20/h3-6,11,13,18-19,25H,7-10,12,14-15H2,1-2H3.
What are the key properties of 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 435.53 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 44512588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).