[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone

C25H30N4O2 — CID 55896888

IUPAC[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
SMILESCOc1cccc(CC2CCCN2C(=O)c2cc(C)nc3c2nc2n3CCCCC2)c1
InChIInChI=1S/C25H30N4O2/c1-17-14-21(23-24(26-17)29-12-5-3-4-11-22(29)27-23)25(30)28-13-7-9-19(28)15-18-8-6-10-20(16-18)31-2/h6,8,10,14,16,19H,3-5,7,9,11-13,15H2,1-2H3
InChIKeyQJXXIBQOSHOAAV-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.32
Rot. Bonds4

About [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone

[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone (PubChem CID 55896888) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
PubChem CID55896888
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
SMILESCOc1cccc(CC2CCCN2C(=O)c2cc(C)nc3c2nc2n3CCCCC2)c1
InChIInChI=1S/C25H30N4O2/c1-17-14-21(23-24(26-17)29-12-5-3-4-11-22(29)27-23)25(30)28-13-7-9-19(28)15-18-8-6-10-20(16-18)31-2/h6,8,10,14,16,19H,3-5,7,9,11-13,15H2,1-2H3
InChIKeyQJXXIBQOSHOAAV-UHFFFAOYSA-N
XLogP4.32
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone with MolForge

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Related Compounds

N-ethyl-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55594112
[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 92626793
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
CID 36716903
(2-chloroquinolin-6-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55957054
N-[3-acetamido-5-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 55955262
2-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-4-one
CID 136562658
(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55897514
[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 97313584
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55956800
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 55956927
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55897655
(2R)-N-(3-acetylphenyl)-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 96998424

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
The IUPAC name of [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone (CID 55896888) is [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone.
What is the SMILES notation for [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
The canonical SMILES for [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone is COc1cccc(CC2CCCN2C(=O)c2cc(C)nc3c2nc2n3CCCCC2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
The InChIKey is QJXXIBQOSHOAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17-14-21(23-24(26-17)29-12-5-3-4-11-22(29)27-23)25(30)28-13-7-9-19(28)15-18-8-6-10-20(16-18)31-2/h6,8,10,14,16,19H,3-5,7,9,11-13,15H2,1-2H3.
What are the key properties of [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone has a molecular weight of 418.54 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone is sourced from PubChem (CID 55896888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).