1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one

C27H31N7O2 — CID 149139817

IUPAC1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one
SMILESC=C1N(Cc2ccc(N3CCCC3=O)cc2)c2ncc(CN3C[C@@H](C)O[C@@H](C)C3)cc2-c2ncnn21
InChIInChI=1S/C27H31N7O2/c1-18-13-31(14-19(2)36-18)15-22-11-24-26(28-12-22)33(20(3)34-27(24)29-17-30-34)16-21-6-8-23(9-7-21)32-10-4-5-25(32)35/h6-9,11-12,17-19H,3-5,10,13-16H2,1-2H3/t18-,19+
InChIKeyRHNKESMAXWHQIB-KDURUIRLSA-N
MW485.59 g/mol
LogP3.52
Rot. Bonds5

About 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one

1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one (PubChem CID 149139817) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one
PubChem CID149139817
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one
SMILESC=C1N(Cc2ccc(N3CCCC3=O)cc2)c2ncc(CN3C[C@@H](C)O[C@@H](C)C3)cc2-c2ncnn21
InChIInChI=1S/C27H31N7O2/c1-18-13-31(14-19(2)36-18)15-22-11-24-26(28-12-22)33(20(3)34-27(24)29-17-30-34)16-21-6-8-23(9-7-21)32-10-4-5-25(32)35/h6-9,11-12,17-19H,3-5,10,13-16H2,1-2H3/t18-,19+
InChIKeyRHNKESMAXWHQIB-KDURUIRLSA-N
XLogP3.52
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

(2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine
CID 118115994
1-[4-[[(1R,5R)-9-hydroxy-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]pyrrolidin-2-one
CID 98063999
1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 162314689
8-[(3,4-dichlorophenyl)methyl]-12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 72706441
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
CID 51633742
3-(2-morpholin-4-ylethylamino)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
CID 661474
1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one
CID 138546650
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55637077
formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one
CID 155972900
1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 135108946
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one (CID 149139817) is 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one is C=C1N(Cc2ccc(N3CCCC3=O)cc2)c2ncc(CN3C[C@@H](C)O[C@@H](C)C3)cc2-c2ncnn21.
What is the InChIKey of 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is RHNKESMAXWHQIB-KDURUIRLSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-18-13-31(14-19(2)36-18)15-22-11-24-26(28-12-22)33(20(3)34-27(24)29-17-30-34)16-21-6-8-23(9-7-21)32-10-4-5-25(32)35/h6-9,11-12,17-19H,3-5,10,13-16H2,1-2H3/t18-,19+.
What are the key properties of 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one?
1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 485.59 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylidene-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-8-yl]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 149139817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).